towhee-users — Informs users who opt-in about significant bugs and new features

Re: [Towhee-users] Calculated chemical potential for pure water using npt simulations-want to confirm

[Marcus M. <me...@gm...>]

On Sun, May 25, 2014 at 12:57 AM, Mohan maruthi sena <mar...@gm...
> wrote:

> Hello experts,
>                         My system consists of spc/e water molecules(215)
> and performed NPT simulations for  1000000 steps , calculated chemical
> potential as follows:
>
> I got the following output
>  u (Gibbs Total)                K    1   1    -5837.766      471.439
>  u (NpT Insertion)              K    1   1    -3116.520      471.504
>  u (NVT Insertion)              K    1   1    -3116.482      471.573
>
>
> I used chemical potential =,-k T * ln(u (NpT Insertion) ) and converted
> this value to kj and i got -45.6 which matches which experimental value.
>

I am confused by your conversion, although perhaps I am just
misunderstanding the experimental value you are attempting to match.  The
energy units of K reported by Towhee are statistical mechanics shorthand
for K/k_b where k_b is Boltzmann's constant.  To convert to your preferred
energy unit you should just have to multiply the Towhee output in K/k_b by
the appropriate form of the Boltzmann's constant.  The Wikipedia article
about Boltzmann's constant lists several of the most popular energy units
for this value.

http://en.wikipedia.org/wiki/Boltzmann_constant


> My question is , whether the procedure i followed is correct or not. In
> manual there is W( Rosenbluth weight ), How to calculate W( Rosenbluth
> weight )? I have asked this question earlier but did not got any reply. I
> would be very thankful if someone clarifies my doubt.
>

The Rosenbluth weight is used in the averaging that then results in the
measured chemical potential that is reported by Towhee.  While the
Rosenbluth weight is vital to the operation of Towhee (some form of it is
used in essentially every biased move), the average values of the
Rosenbluth weight are not directly reported as the chemical potential is
the far more relevant output.

Marcus


Marcus G. Martin
88 Martinez Road
Edgewood NM 87015-8222
land (505) 286 4457
cell (505) 363 3179
www.photobirder.com

Re: [Towhee-users] towhee_map - plot the energy information

[Marcus M. <me...@gm...>]

On Fri, Jun 6, 2014 at 6:51 AM, Mohan maruthi sena <mar...@gm...>
wrote:


>            I want to understand the energy profile of the methane
> insertion in Zeolite as
> given  in the example(energybiasing) and want to plot  this profile using
> plotting tool. I have divided my box in to 10 cublets in each direction [
> cubex=10 , cubey=10, cubez=10]. I got a total of 1000 values in towhee_map
> file.  I have looked in to code and i observed three for loops for writing
> this profile , as hown below
>
> totalweight = 0.0d0
>          do iaa = 1, cubea
>             do ibb = 1, cubeb
>                do icc = 1, cubec
>
> My question is how can i plot this data(or understand) to obtain a
> meaningful picture.  How to decompose this data for each cublet.
>

Working my way through a backlog of Towhee emails.  More evidence that my
own limited understanding of time makes me much more suitable for
developing Monte Carlo algorithms instead of molecular dynamics.

I based the code snip below on the one from energybiasbox.F and this should
output data to a file (fort.22) for plotting.

c     --- retrieve biasing values

      call twh_cubelet(GLB_GET,cubea,cubeb,cubec)
c     --- compute the cubelet sizes

      asize = 1.0d0/dble(cubea)
      bsize = 1.0d0/dble(cubeb)
      csize = 1.0d0/dble(cubec)
c     --- compute number of cubelets for biasing

      dcubes = dble(cubea*cubeb*cubec)

      do iaa = 1,cubea
         do ibb = 1,cubeb
            do icc = 1,cubec
c              --- get the index

               call twh_cubelet_index(iaa,ibb,icc,cubeindex)
               call twh_cubeletweight(GLB_GET,cubeindex,cweight)
c              --- generate in arbitrary coordinates

               aaa = asize*(dble(iaa-1) + twh_random())
               bbb = bsize*(dble(ibb-1) + twh_random())
               ccc = csize*(dble(icc-1) + twh_random())
c             --- transform to cartesian coordinates

               call twh_arbtocart(ibox,aaa,bbb,ccc,xxx,yyy,zzz)
               bias = 1.0d0/(cweight*dcubes)
               write(22,*) xxx,yyy,zzz,bias
            enddo
         enddo
      enddo

I do not have much experience visualizing 3 dimensional data like this
myself, although I expect something like Mathematica or Matlab would have
the tools to make this a pretty colored 3 dimension image that then might
you help with the understanding part of your question.

Marcus

-- 
Marcus G. Martin
88 Martinez Road
Edgewood NM 87015-8222
land (505) 286 4457
cell (505) 363 3179
www.photobirder.com

[Towhee-users] towhee_map - plot the energy information

[Mohan m. s. <mar...@gm...>]

Hi all,
           I want to understand the energy profile of the methane insertion
in Zeolite as
given  in the example(energybiasing) and want to plot  this profile using
plotting tool. I have divided my box in to 10 cublets in each direction [
cubex=10 , cubey=10, cubez=10]. I got a total of 1000 values in towhee_map
file.  I have looked in to code and i observed three for loops for writing
this profile , as hown below

totalweight = 0.0d0
         do iaa = 1, cubea
            do ibb = 1, cubeb
               do icc = 1, cubec

My question is how can i plot this data(or understand) to obatin a
meaningful picture.  How to decompose this data for each cublet.

Thanks & regards,
Mohan

[Towhee-users] Towhee_map file

[Mohan m. s. <mar...@gm...>]

Hi all,
           In the example given in
towhee/Examples/Grandcanonical/Energy_biasing, it generates the energy
profile of insertion of methane in zeolite(towhee_map). If we use 2* 2* 2
cubea values we get 8 energy values, These  energy values are for
particular x,y,z values, Can anyone tell me the order of these coordinates?

2) what are the units for these energy values obtained in towhee_map file?


Thanks & regards,
Mohan

[Towhee-users] towhee_map

[Mohan m. s. <mar...@gm...>]

Hi all,
           setting lcreatemap=  true creates an map file. In addition to
that we need to mention cubex,y,z. The dimension are divided  by cube*
value and energy is given for each cube . suppose if you use cubex= cubey =
cubez =10 then in towhee_map 1000 values are obtained.   How are these
cubex,y,z  arranged i.e for ex:

first cube x value will be 1 then cube y value will be 1 then cube z =1 ,
first cube z will run from 1 to 10 then y and then x. Is this order correct?


Thanks & regards,
Mohan

[Towhee-users] towhee_map file

[Mohan m. s. <mar...@gm...>]

Hi all,
          I want to calculate adsorption energy of Methane on zeolite
surface as given in examples section of towhee package
(GrandCannonical/Energybiasing/). I ran it for 1000 moves. I got the
towhee_map file. It contains the energy profile of methane on zeolite. I
have a couple of doubts,

1) What are the units for the energy obtained in towhee_map file?
2) Is the energy obtained(in towhee_map) is for each insertion move of
methane on zeolite?

Can some one elaborate on towhee_map file? I have read the manual but could
not get much.

Thanks for a reply in advance,
Regards,
Mohan Maruthi.

[Towhee-users] Calcution amount of methane adsorbed on zeolite

[Mohan m. s. <mar...@gm...>]

Hello Sir,
                In the examples section of towhee,
Grand_Canonical_Ensemble/Energy_Biasing  , After running  example job for
2*10^7 steps, How to know the amount or methane adsorbed on zeolite.


Thanks & regards,
Mohan

[Towhee-users] Chemical potential for carbon dioxide water mixture

[Mohan m. s. <mar...@gm...>]

Hi all,
          I want to run gcmc simulaitons using co2-h20 mixture on zeolite.
To run a gcmc simulation input chemical potential is needed. Can any one
suggest some reference article for  that gives chemical potential value for
co2 in the mixture..


Thanks & Regards,
Mohan Maruthi

[Towhee-users] Calculated chemical potential for pure water using npt simulations-want to confirm

[Mohan m. s. <mar...@gm...>]

Hello experts,
                        My system consists of spc/e water molecules(215)
and performed NPT simulations for  1000000 steps , calculated chemical
potential as follows:

I got the following output
 u (Gibbs Total)                K    1   1    -5837.766      471.439
 u (NpT Insertion)              K    1   1    -3116.520      471.504
 u (NVT Insertion)              K    1   1    -3116.482      471.573


I used chemical potential =,-k T * ln(u (NpT Insertion) ) and converted
this value to kj and i got -45.6 which matches which experimental value.

My question is , whether the procedure i followed is correct or not. In
manual there is W( Rosenbluth weight ), How to calculate W( Rosenbluth
weight )? I have asked this question earlier but did not got any reply. I
would be very thankful if someone clarifies my doubt.

Thank you very much,
with regards,
Mohan

[Towhee-users] PDB structures

[Muhammad S. I. <sa...@ya...>]

 Hi all, 

could any one tell me how i can use the pdb structures as a single unit. I want to put the two proteins in a simulation box in order to calculate their thermodynamics.

I am very thankful for kind response. 


sajid

[Towhee-users] Decompose individual chemical potentials

[Mohan m. s. <mar...@gm...>]

Hi all,
            I have performed a MC simulation using towhee on a mixture of
water+methane for 1000 MC moves and  I want to calculate chemical potential
of water from the mixture. I got the following output,
Thermodynamic Pressure  kPa       0.26235E+05
 Thermo p_i <x_1><p_t>   kPa    1  0.33669E+04
 Thermo p_i <x_1><p_t>   kPa    2  0.22868E+05
 Total Classical           K       -0.8673E+06
 Inter vdw                 K       -0.4653E+06
 Angle                     K        0.0000E+00
 Torsion                   K        0.0000E+00
 Intra vdw                 K        0.0000E+00
 External Field            K        0.0000E+00
 Vibration                 K        0.0000E+00
 Coulomb                   K       -0.4020E+06
 Tail vdw                  K       -0.8269E+04
 Solvation                 K        0.0000E+00
 u (Density)               K    1    -3724.211
 u (NVT Insertion)         K    1    -1631.175
 u (NpT Insertion)         K    1    -1632.062
 u (Den. + NVT Insert)     K    1    -5355.386
 u (Den. + NpT Insert)     K    1    -5356.273
 u (Gibbs Total)           K    1    -5352.923
 u (Density)               K    2    -3013.721
 u (NVT Insertion)         K    2      146.384
 u (NpT Insertion)         K    2      146.339
 u (Den. + NVT Insert)     K    2    -2867.337
 u (Den. + NpT Insert)     K    2    -2867.382
 u (Gibbs Total)           K    2    -2866.887
 G: Sum{<u_i><N_i>}   kJ/mol       -0.2085E+05
 U                    kJ/mol       -0.7211E+04
 pV: <p><V>           kJ/mol        0.1526E+04
 H: <U> + <p><V>      kJ/mol       -0.5685E+04
 H: <U + pV>          kJ/mol       -0.5749E+04
 S: (<H> - <G>)/T   kJ/K mol        0.4459E+02
 Z: <p><V>/<N>RT                      0.685806
 C_p: T^2<H^2>-<H>^2 J/K mol        0.8992E+02

My question is, How can i find the chemical potential of water from the
output?

Thanks & regards,
Mohan

[Towhee-users] (no subject)

[Meysam M. <mey...@gm...>]

Hi Towhee users,
I'm trying to do some NPT simulations for different water molecules to
measure the chemical potential. Towhee works fine for SPC water molecules
but when I'm trying TIP4P water molecules and using towhee_ff_TIP4P, after
some steps, I get this error:

 GETCBANGLE: all choices have infinite energy
 for the angle B selection
 molecule type:           1
 iufrom,iuprev,ntogrow:           1           2           2

 I checked the maillist for this problem and found some other people have
the same issues:
http://sourceforge.net/p/towhee/discussion/298240/thread/2a3932a4/#e64e

so if anybody knows the solution, please let us know.

I used the following lines in the towhee_input file to describe TIP4P water:

#water
input_style
'basic connectivity map'
nunit
4
nmaxcbmc
4
lpdbnames
F
forcefield
'TIP4P'
charge_assignment
'manual'
unit ntype qqatom
1 'O' -1.040000
vibration
 3
 2 3 4
improper torsion
 0
unit ntype qqatom
2 'H' 0.520000
vibration
 1
 1
improper torsion
 0
unit ntype qqatom
3 'H' 0.520000
vibration
 1
 1
improper torsion
 0
unit ntype qqatom
4 'M' 0.000000
vibration
 1
 1
improper torsion
 0




Thanks in advance,
Meysam

Re: [Towhee-users] Chemical potential of water in water -methane mixture

[Salomon T. C. <stu...@gm...>]

On Tue, Apr 15, 2014 at 4:30 AM, Mohan maruthi sena
<mar...@gm...>wrote:

> Hello experts,
>                     I am trying to calculate chemical potential of water
> in water+methane mixture. As a  trail run, I calculated chemical potential
> of water using box of water
> molecules (no methane present). I have performed simulations using npt
> ensemble. [ followed dubb_zeolite  example]
> I have a couple of doubts,
>
> 1) The output file contains the following lines as shown below:
>    u (Density)               K    1    -4414.155
>  u (NVT Insertion)         K    1        1.029
>  u (NpT Insertion)         K    1       -0.537
>  u (Den. + NVT Insert)     K    1    -4413.126
>  u (Den. + NpT Insert)     K    1    -4414.692
>  u (Gibbs Total)           K    1    -4413.309
>
> Here I should consider the  u(npt+insertion) as result? I have read an
> article in which chemical potential for water at 298k and 1 bar pressure is
> given as -44.5 Kj/mol. But here the units are in Kelvin?
>

You need to get a stat mech book and review all the concepts. The details
of each of the chemical potential quantities mentioned in the output is
explained in Towhee's documentation so you should read that as well (search
towhee chemical potential in google).


>
> 2) For calculating the chemical potential of water in water+methane
> mixture, Do we need to consider two boxes?
>

You need to figure this things out on your own. Search the published
literature for chem. pot. calculations. Nobody in the list is going to do
this for you.


>
> Please suggest me way to calculate chemical potential of water in mixture.
>
> Thank you very much,
>
> With regards,
> Mohan Maruthi
>
>
> ------------------------------------------------------------------------------
> Learn Graph Databases - Download FREE O'Reilly Book
> "Graph Databases" is the definitive new guide to graph databases and their
> applications. Written by three acclaimed leaders in the field,
> this first edition is now available. Download your free book today!
> http://p.sf.net/sfu/NeoTech
> _______________________________________________
> Towhee-users mailing list
> Tow...@li...
> https://lists.sourceforge.net/lists/listinfo/towhee-users
>
>


-- 
Salomon Turgman Cohen
Assistant Professor
Chemical Engineering
Kettering University
(919) 341-9650

[Towhee-users] Chemical potential of water in water -methane mixture

[Mohan m. s. <mar...@gm...>]

Hello experts,
                    I am trying to calculate chemical potential of water in
water+methane mixture. As a  trail run, I calculated chemical potential of
water using box of water
molecules (no methane present). I have performed simulations using npt
ensemble. [ followed dubb_zeolite  example]
I have a couple of doubts,

1) The output file contains the following lines as shown below:
   u (Density)               K    1    -4414.155
 u (NVT Insertion)         K    1        1.029
 u (NpT Insertion)         K    1       -0.537
 u (Den. + NVT Insert)     K    1    -4413.126
 u (Den. + NpT Insert)     K    1    -4414.692
 u (Gibbs Total)           K    1    -4413.309

Here I should consider the  u(npt+insertion) as result? I have read an
article in which chemical potential for water at 298k and 1 bar pressure is
given as -44.5 Kj/mol. But here the units are in Kelvin?

2) For calculating the chemical potential of water in water+methane
mixture, Do we need to consider two boxes?

Please suggest me way to calculate chemical potential of water in mixture.

Thank you very much,

With regards,
Mohan Maruthi

Re: [Towhee-users] Chemical Potential of pure water

[Mohan M. <mar...@gm...>]

Hello Sir,
                Thanks for a quick reply. I corrected values for
initmol/nmolectyp , I have tried different ways but still i get the same
error.  Can you just give some insight  as why this error
occurs.

Thanks & regards,
Mohan


On Mon, Apr 14, 2014 at 3:21 PM, Raabe Gabriele
<g....@tu...>wrote:

> Dear Mohan,
>
> if you want to simulate a system of 215 water molecules, you have to set
> the entry
>
>  nmolectyp
>> 215
>>
>
> and
>
>> initmol
>> 215
>>
>
>
> For a molecule consisting of 3 atoms, you have to set
>
>  nunit
>> 3
>> nmaxcbmc
>> 3
>>
>
> This is all well explained in the Towhee documentation:
>
> http://towhee.sourceforge.net/input/towhee_input_v7_0_x.html
> http://towhee.sourceforge.net/inpstyle/inpstyle_2.html
>
>
> Thus, I would suggest: first of all, please study the towhee documentation
> and the given examples carefully!
>
> Regards
>
> Gabriele Raabe
>
>
> On Mon, 14 Apr 2014 14:53:38 +0530
>  Mohan Maruthi <mar...@gm...> wrote:
>
>> Hi all,
>>           I want to calculate chemical potential of pure water using
>> towhee under npt ensemble conditions. I have box of 25 angstroms size and
>> 215 water molecules in it.
>> When i run  i get the following error,
>>
>> " Molecular mass for molecule type     1 is  3873.1820 g/mol
>> Molecule type    1 is not a true bonded graph molecule and has a nonzero
>> move probability of 0.6700000000 for the com translation move "
>>
>>
>> Here is my input file,
>> inputformat
>> 'Towhee'
>> ensemble
>> 'npt'
>> temperature
>> 298.0d0
>> pressure
>> 101.325d0
>> nmolty
>> 1
>> nmolectyp
>> 645
>> numboxes
>> 1
>> stepstyle
>> 'moves'
>> nstep
>> 10000
>> printfreq
>> 500
>> blocksize
>> 500
>> moviefreq
>> 500
>> backupfreq
>> 500
>> runoutput
>> 'full'
>> pdb_output_freq
>> 500
>> loutdft
>> .false.
>> loutlammps
>> .false.
>> pressurefreq
>> 50
>> trmaxdispfreq
>> 5
>> volmaxdispfreq
>> 5
>> chempotperstep
>> 10
>> potentialstyle
>> 'internal'
>> ffnumber
>> 1
>> ff_filename
>> /home/maruthi/Desktop/towhee-7.0.6//ForceFields/towhee_ff_SPC-E
>> classical_potential
>> 'Lennard-Jones'
>> classical_mixrule
>> 'Lorentz-Berthelot'
>> lshift
>> .false.
>> ltailc
>> .true.
>> rmin
>> 1.00000000000000
>> rcut
>> 15.0000000000000
>> rcutin
>> 10.00000000000000
>> electrostatic_form
>> 'coulomb'
>> coulombstyle
>> 'ewald_fixed_kmax'
>> kalp
>> 5.6d0
>> kmax
>> 5
>> dielect
>> 1.0d0
>> linit
>> .true.
>> initboxtype
>> 'dimensions'
>> initstyle
>> 'full cbmc'
>> initlattice
>> 'simple cubic'
>> initmol
>> 645
>> inix iniy iniz
>> 10 10 10
>> hmatrix
>> 30.0d0 0.0d0 0.0d0
>> 0.0d0 30.0d0 0.0d0
>> 0.0d0 0.0d0 30.0d0
>> pmvol
>> 0.3d0
>> pmvlpr
>> 1.0d0
>> rmvol
>> 500.0d0
>> tavol
>> 0.5d0
>> pmtracm
>> 0.67d0
>> pmtcmt
>> 1.0d0
>> rmtrac
>> 10.0d0
>> tatrac
>> 0.5d0
>> pmrotate
>> 1.0d0
>> pmromt
>> 1.0d0
>> rmrot
>> 1.0d0
>> tarot
>> 0.5d0
>> cbmc_formulation
>> 'Martin and Frischknecht 2006'
>> cbmc_setting_style
>> 'widom ideal'
>> #Carbon Dioxide
>> input_style
>> 'basic connectivity map'
>> nunit
>> 645
>> nmaxcbmc
>> 645
>> lpdbnames
>> F
>> forcefield
>> 'SPC-E'
>> charge_assignment
>> 'none'
>>
>>
>> Please suggest me a way.
>>
>>
>> Thanks & regards,
>> Mohan
>>
>
> Dr.-Ing. Gabriele Raabe
> TU Braunschweig
> Institut für Thermodynamik
> Hans-Sommer-Str. 5
> 38106 Braunschweig, Germany
> Tel.: +49 (531) 391 2628
> Fax: +49 (531) 391 7814
> http://www.ift-bs.de/
>

Re: [Towhee-users] Chemical Potential of pure water

[Raabe G. <g....@tu...>]

Dear Mohan,

if you want to simulate a system of 215 water molecules, you have to set the 
entry

> nmolectyp
> 215

and
> initmol
> 215


For a molecule consisting of 3 atoms, you have to set

> nunit
> 3
> nmaxcbmc
> 3

This is all well explained in the Towhee documentation:

http://towhee.sourceforge.net/input/towhee_input_v7_0_x.html
http://towhee.sourceforge.net/inpstyle/inpstyle_2.html


Thus, I would suggest: first of all, please study the towhee documentation 
and the given examples carefully!

Regards

Gabriele Raabe

On Mon, 14 Apr 2014 14:53:38 +0530
  Mohan Maruthi <mar...@gm...> wrote:
> Hi all,
>           I want to calculate chemical potential of pure water using
> towhee under npt ensemble conditions. I have box of 25 angstroms 
>size and
> 215 water molecules in it.
> When i run  i get the following error,
> 
> " Molecular mass for molecule type     1 is  3873.1820 g/mol
> Molecule type    1 is not a true bonded graph molecule and has a 
>nonzero
> move probability of 0.6700000000 for the com translation move "
> 
> 
> Here is my input file,
> inputformat
> 'Towhee'
> ensemble
> 'npt'
> temperature
> 298.0d0
> pressure
> 101.325d0
> nmolty
> 1
> nmolectyp
> 645
> numboxes
> 1
> stepstyle
> 'moves'
> nstep
> 10000
> printfreq
> 500
> blocksize
> 500
> moviefreq
> 500
> backupfreq
> 500
> runoutput
> 'full'
> pdb_output_freq
> 500
> loutdft
> .false.
> loutlammps
> .false.
> pressurefreq
> 50
> trmaxdispfreq
> 5
> volmaxdispfreq
> 5
> chempotperstep
> 10
> potentialstyle
> 'internal'
> ffnumber
> 1
> ff_filename
> /home/maruthi/Desktop/towhee-7.0.6//ForceFields/towhee_ff_SPC-E
> classical_potential
> 'Lennard-Jones'
> classical_mixrule
> 'Lorentz-Berthelot'
> lshift
> .false.
> ltailc
> .true.
> rmin
> 1.00000000000000
> rcut
> 15.0000000000000
> rcutin
> 10.00000000000000
> electrostatic_form
> 'coulomb'
> coulombstyle
> 'ewald_fixed_kmax'
> kalp
> 5.6d0
> kmax
> 5
> dielect
> 1.0d0
> linit
> .true.
> initboxtype
> 'dimensions'
> initstyle
> 'full cbmc'
> initlattice
> 'simple cubic'
> initmol
> 645
> inix iniy iniz
> 10 10 10
> hmatrix
> 30.0d0 0.0d0 0.0d0
> 0.0d0 30.0d0 0.0d0
> 0.0d0 0.0d0 30.0d0
> pmvol
> 0.3d0
> pmvlpr
> 1.0d0
> rmvol
> 500.0d0
> tavol
> 0.5d0
> pmtracm
> 0.67d0
> pmtcmt
> 1.0d0
> rmtrac
> 10.0d0
> tatrac
> 0.5d0
> pmrotate
> 1.0d0
> pmromt
> 1.0d0
> rmrot
> 1.0d0
> tarot
> 0.5d0
> cbmc_formulation
> 'Martin and Frischknecht 2006'
> cbmc_setting_style
> 'widom ideal'
> #Carbon Dioxide
> input_style
> 'basic connectivity map'
> nunit
> 645
> nmaxcbmc
> 645
> lpdbnames
>F
> forcefield
> 'SPC-E'
> charge_assignment
> 'none'
> 
> 
> Please suggest me a way.
> 
> 
> Thanks & regards,
> Mohan

Dr.-Ing. Gabriele Raabe
TU Braunschweig
Institut für Thermodynamik
Hans-Sommer-Str. 5
38106 Braunschweig, Germany
Tel.: +49 (531) 391 2628
Fax: +49 (531) 391 7814
http://www.ift-bs.de/

[Towhee-users] Chemical Potential of pure water

[Mohan M. <mar...@gm...>]

Hi all,
           I want to calculate chemical potential of pure water using
towhee under npt ensemble conditions. I have box of 25 angstroms size and
215 water molecules in it.
When i run  i get the following error,

" Molecular mass for molecule type     1 is  3873.1820 g/mol
Molecule type    1 is not a true bonded graph molecule and has a nonzero
move probability of 0.6700000000 for the com translation move "


Here is my input file,
inputformat
'Towhee'
ensemble
'npt'
temperature
298.0d0
pressure
101.325d0
nmolty
1
nmolectyp
645
numboxes
1
stepstyle
'moves'
nstep
10000
printfreq
500
blocksize
500
moviefreq
500
backupfreq
500
runoutput
'full'
pdb_output_freq
500
loutdft
.false.
loutlammps
.false.
pressurefreq
50
trmaxdispfreq
5
volmaxdispfreq
5
chempotperstep
10
potentialstyle
'internal'
ffnumber
1
ff_filename
/home/maruthi/Desktop/towhee-7.0.6//ForceFields/towhee_ff_SPC-E
classical_potential
'Lennard-Jones'
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.true.
rmin
1.00000000000000
rcut
15.0000000000000
rcutin
10.00000000000000
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp
5.6d0
kmax
5
dielect
1.0d0
linit
.true.
initboxtype
'dimensions'
initstyle
'full cbmc'
initlattice
'simple cubic'
initmol
645
inix iniy iniz
10 10 10
hmatrix
30.0d0 0.0d0 0.0d0
0.0d0 30.0d0 0.0d0
0.0d0 0.0d0 30.0d0
pmvol
0.3d0
pmvlpr
1.0d0
rmvol
500.0d0
tavol
0.5d0
pmtracm
0.67d0
pmtcmt
1.0d0
rmtrac
10.0d0
tatrac
0.5d0
pmrotate
1.0d0
pmromt
1.0d0
rmrot
1.0d0
tarot
0.5d0
cbmc_formulation
'Martin and Frischknecht 2006'
cbmc_setting_style
'widom ideal'
#Carbon Dioxide
input_style
'basic connectivity map'
nunit
645
nmaxcbmc
645
lpdbnames
F
forcefield
'SPC-E'
charge_assignment
'none'


Please suggest me a way.


Thanks & regards,
Mohan

Re: [Towhee-users] mentioning 3 molecules in the towhee input

[Mohan m. s. <mar...@gm...>]

Thank you very much sir for a reply,
                                  Sir, I have one more doubt. Actually in
examples/ Gibbs_Ensemble/Dubb_Zeolite,  It is given  that we can find
adsorption energy without using Energy biasing. My question is that how can
we find adsorption energy from the output?


Thanks & regards,
Mohan



On Thu, Apr 10, 2014 at 6:27 PM, André Farias de Moura
<afd...@gm...>wrote:

> Mohan,
>
> Much like I stated in a previous email, this error message is also
> self-explaining: towhee looked for an array of real numbers and it didn't
> find an array of the correct length/type. The piece of input you have sent
> is useless here since it is not related to the error message, you should
> have sent the lines from nmolty through chempot (towhee stops parsing the
> input file once an error is found).
>
> best
>
> Andre
>
> --
> _____________
>
> Prof. Dr. André Farias de Moura
> Department of Chemistry
> Federal University of São Carlos
> São Carlos - Brazil
> phone: +55-16-3351-8090
>
>
> ------------------------------------------------------------------------------
> Put Bad Developers to Shame
> Dominate Development with Jenkins Continuous Integration
> Continuously Automate Build, Test & Deployment
> Start a new project now. Try Jenkins in the cloud.
> http://p.sf.net/sfu/13600_Cloudbees
> _______________________________________________
> Towhee-users mailing list
> Tow...@li...
> https://lists.sourceforge.net/lists/listinfo/towhee-users
>
>

Re: [Towhee-users] mentioning 3 molecules in the towhee input

[André F. de M. <afd...@gm...>]

Mohan,

Much like I stated in a previous email, this error message is also
self-explaining: towhee looked for an array of real numbers and it didn't
find an array of the correct length/type. The piece of input you have sent
is useless here since it is not related to the error message, you should
have sent the lines from nmolty through chempot (towhee stops parsing the
input file once an error is found).

best

Andre

-- 
_____________

Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090

[Towhee-users] mentioning 3 molecules in the towhee input

[Mohan M. <mar...@gm...>]

Hi all,
             Sorry for troubling all you. I  am a novice user  and unable
to understand the input file. I have three molecules kaolinite+ methane +
sodium. So i mentioned nmoltyp as 3
the i got error for nmolectyp, then i give nmolectyp 1 2 50 50 for all
three molecules, then I got the error "Error reading float array for label
chempot".

My input file is as follows , I am not mentioning the input lines for
kaolinite. I am writing these lines below kaolinite input lines in input
file,

#Methane
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Dubb2004'
charge_assignment
'none
unit ntype
1    'CH4'
vibration
0
improper torsion
0
#sodium
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Dubb2004'
charge_assignment
'none
unit ntype
1    'Na'
vibration
0
improper torsion
0

why it is not considering 3 molecules? How to give nmolectyp if more  than
2 molecules are present?


Thanks & regards,
Mohan

Re: [Towhee-users] nmolty error - towhee

[Mohan M. <mar...@gm...>]

Hello Sir,
                Thanks for a reply. I thought kaolinite contains Al, Si,O
atoms nmoletyp=3 but kaolinite + methane are just two molecules. Sorry for
my confusion. Thanks a lot for clearing my confusion.


Thanks & regards
Mohan




On Thu, Apr 10, 2014 at 7:22 AM, Michael Greenfield
<gre...@eg...>wrote:

> nmolectyp = number of molecule types, not number of molecules
>
> The number of molecules of each type is entered elsewhere.  It is
> important to read the documentation carefully and repeatedly.
>
>
> On Thu, 10 Apr 2014, Mohan Maruthi wrote:
>
>  Hello experts,
>>           Thanks for a quick reply. Can you just elaborate on nmolectyp.
>> What would  the possible value for nmolectyp [ define nmolectyp]. I
>> thought
>> it is the number of molecules that we are adding to system [ methane to
>> kaolinite] , here we give nmolectyp as 1, 50, would be number of molecules
>> we are adding to system.
>>
>> I think this is foolish doubt but could not understand nmolectyp, can you
>> please explain me nmolectyp?
>>
>> Thanks & regards,
>> Mohan
>>
>>
>> On Wed, Apr 9, 2014 at 11:15 PM, Michael Greenfield
>> <gre...@eg...>wrote:
>>
>>  Also note that you are asking about 3 _atom_ types, each of which is part
>>> of the same molecule.  The entry you are asking about is the number of
>>> _molecule_ types.
>>>
>>> Example: a system of methane, ethane, and propane could have 3 molecule
>>> types, and each molecule has atoms of C and H.
>>>
>>> (The number of atom types could be 2 or more, depending on the force
>>> field.  Towhee should be able to figure that out automatically.)
>>>
>>> read the towhee_input documentation web page in detail.  Follow it line
>>> by
>>> line.
>>>
>>> -------------------------------------------
>>> Michael L. Greenfield
>>> Associate Professor of Chemical Engineering
>>> Victor J. Baxt Chair of Polymer Engineering
>>> University of Rhode Island
>>> Kingston, RI 02881
>>>
>>> Tel: (401)874-9289
>>> Fax: (401)874-4689
>>>
>>> Email: gre...@eg...
>>>
>>>
>>> On Wed, 9 Apr 2014, Mohan Maruthi wrote:
>>>
>>>  Hi all,
>>>
>>>>          I have a kaolinte system which contains 3 types of atoms, Al,
>>>> Si
>>>> and  O. I give the following  towhee input,
>>>>
>>>> inputformat
>>>> 'Towhee'
>>>> random_number_generator
>>>> 'RANLUX'
>>>> random_luxlevel
>>>> 3
>>>> random_seed
>>>> 1302552
>>>> random_allow_restart
>>>> T
>>>> ensemble
>>>> 'uvt'
>>>> temperature
>>>> 298.15d0
>>>> nmolty
>>>> 2
>>>> nmolectyp
>>>> 2 10
>>>>
>>>> When i give nmolty as 3, it gives me the following error "Error reading
>>>> integer array for label nmolectyp", Can you please help me solve this.
>>>>
>>>>
>>>> Thanks & regards,
>>>> Mohan
>>>>
>>>>
>>>> On Wed, Apr 9, 2014 at 7:57 PM, André Farias de Moura
>>>> <afd...@gm...>wrote:
>>>>
>>>>  Hi Mohan,
>>>>
>>>>>
>>>>> the error is related to just a few lines in the input, no need to
>>>>> attach
>>>>> the coords (and files may zipped if needed).
>>>>>
>>>>> and you have sent the input which didn't produce any errors according
>>>>> to
>>>>> your original message.
>>>>>
>>>>> Please answer again within the list and add only the relevant
>>>>> information
>>>>> this time.
>>>>>
>>>>> best
>>>>>
>>>>> Andre
>>>>>
>>>>>
>>>>>
>>>>> On Wed, Apr 9, 2014 at 10:48 AM, Mohan Maruthi <
>>>>> mar...@gm...>
>>>>> wrote:
>>>>>
>>>>>  Thanks for quick reply,
>>>>>
>>>>>> Please find the attached input file.
>>>>>> As I cannot upload input file to towhee mailing list , I am directly
>>>>>> mailing to you.
>>>>>>
>>>>>>
>>>>>> Thanks & regards,
>>>>>> Mohan
>>>>>>
>>>>>>
>>>>>> On Wed, Apr 9, 2014 at 6:52 PM, André Farias de Moura <
>>>>>> afd...@gm...> wrote:
>>>>>>
>>>>>>  Hi Mohan,
>>>>>>
>>>>>>> it's hard to answer without the input lines for these two options,
>>>>>>> but
>>>>>>> apparently you should have declared a list of three integer for
>>>>>>> nmolectyp
>>>>>>> (your description suggests you declared only two).
>>>>>>> best,
>>>>>>> Andre
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <
>>>>>>> mar...@gm...
>>>>>>>
>>>>>>>> wrote:
>>>>>>>>
>>>>>>>
>>>>>>>  Hi all,
>>>>>>>
>>>>>>>>               I want to perform energy bias MC simulations using
>>>>>>>> towhee
>>>>>>>> on kaolinite. Kaolinite contains three types of atoms Al(Aluminium),
>>>>>>>> Si(silicon)  and oxygen.
>>>>>>>> In towhee_input file , I mentioned
>>>>>>>>
>>>>>>>> nmolty =3, which gives me the following error. Error reading integer
>>>>>>>> array for label nmolectyp,  but when i give nmolty as 2 it works
>>>>>>>> fine. Can
>>>>>>>> you please tell me where I am making mistake.
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> Thanks
>>>>>>>> Mohan
>>>>>>>>
>>>>>>>>
>>>>>>>> ------------------------------------------------------------
>>>>>>>> ------------------
>>>>>>>> Put Bad Developers to Shame
>>>>>>>> Dominate Development with Jenkins Continuous Integration
>>>>>>>> Continuously Automate Build, Test & Deployment
>>>>>>>> Start a new project now. Try Jenkins in the cloud.
>>>>>>>> http://p.sf.net/sfu/13600_Cloudbees
>>>>>>>> _______________________________________________
>>>>>>>> Towhee-users mailing list
>>>>>>>> Tow...@li...
>>>>>>>> https://lists.sourceforge.net/lists/listinfo/towhee-users
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>> --
>>>>>>> _____________
>>>>>>>
>>>>>>> Prof. Dr. André Farias de Moura
>>>>>>> Department of Chemistry
>>>>>>> Federal University of São Carlos
>>>>>>> São Carlos - Brazil
>>>>>>> phone: +55-16-3351-8090
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>
>>>>>>
>>>>> --
>>>>> _____________
>>>>>
>>>>> Prof. Dr. André Farias de Moura
>>>>> Department of Chemistry
>>>>> Federal University of São Carlos
>>>>> São Carlos - Brazil
>>>>> phone: +55-16-3351-8090
>>>>>
>>>>>
>>>>>

Re: [Towhee-users] Error in input

[Mohan M. <mar...@gm...>]

Yes sir ,
               I identified this and rectified it also. I realized slowly.
Thanks for reply sir.


Thanks & regards,
Mohan


On Thu, Apr 10, 2014 at 4:32 AM, André Farias de Moura
<afd...@gm...>wrote:

> Mohan,
>
> the error is self-explaining and it is documented in the online manual:
> you have made a mistake with atom numbering, there are two input entries
> with unit set to 155.
>
> best
>
> Andre
>
>
>
>
>
>

Re: [Towhee-users] nmolty error - towhee

[Mohan M. <mar...@gm...>]

Hello experts,
           Thanks for a quick reply. Can you just elaborate on nmolectyp.
What would  the possible value for nmolectyp [ define nmolectyp]. I thought
it is the number of molecules that we are adding to system [ methane to
kaolinite] , here we give nmolectyp as 1, 50, would be number of molecules
we are adding to system.

I think this is foolish doubt but could not understand nmolectyp, can you
please explain me nmolectyp?

Thanks & regards,
Mohan


On Wed, Apr 9, 2014 at 11:15 PM, Michael Greenfield
<gre...@eg...>wrote:

> Also note that you are asking about 3 _atom_ types, each of which is part
> of the same molecule.  The entry you are asking about is the number of
> _molecule_ types.
>
> Example: a system of methane, ethane, and propane could have 3 molecule
> types, and each molecule has atoms of C and H.
>
> (The number of atom types could be 2 or more, depending on the force
> field.  Towhee should be able to figure that out automatically.)
>
> read the towhee_input documentation web page in detail.  Follow it line by
> line.
>
> -------------------------------------------
> Michael L. Greenfield
> Associate Professor of Chemical Engineering
> Victor J. Baxt Chair of Polymer Engineering
> University of Rhode Island
> Kingston, RI 02881
>
> Tel: (401)874-9289
> Fax: (401)874-4689
>
> Email: gre...@eg...
>
>
> On Wed, 9 Apr 2014, Mohan Maruthi wrote:
>
>  Hi all,
>>          I have a kaolinte system which contains 3 types of atoms, Al, Si
>> and  O. I give the following  towhee input,
>>
>> inputformat
>> 'Towhee'
>> random_number_generator
>> 'RANLUX'
>> random_luxlevel
>> 3
>> random_seed
>> 1302552
>> random_allow_restart
>> T
>> ensemble
>> 'uvt'
>> temperature
>> 298.15d0
>> nmolty
>> 2
>> nmolectyp
>> 2 10
>>
>> When i give nmolty as 3, it gives me the following error "Error reading
>> integer array for label nmolectyp", Can you please help me solve this.
>>
>>
>> Thanks & regards,
>> Mohan
>>
>>
>> On Wed, Apr 9, 2014 at 7:57 PM, André Farias de Moura
>> <afd...@gm...>wrote:
>>
>>  Hi Mohan,
>>>
>>> the error is related to just a few lines in the input, no need to attach
>>> the coords (and files may zipped if needed).
>>>
>>> and you have sent the input which didn't produce any errors according to
>>> your original message.
>>>
>>> Please answer again within the list and add only the relevant information
>>> this time.
>>>
>>> best
>>>
>>> Andre
>>>
>>>
>>>
>>> On Wed, Apr 9, 2014 at 10:48 AM, Mohan Maruthi <mar...@gm...>
>>> wrote:
>>>
>>>  Thanks for quick reply,
>>>> Please find the attached input file.
>>>> As I cannot upload input file to towhee mailing list , I am directly
>>>> mailing to you.
>>>>
>>>>
>>>> Thanks & regards,
>>>> Mohan
>>>>
>>>>
>>>> On Wed, Apr 9, 2014 at 6:52 PM, André Farias de Moura <
>>>> afd...@gm...> wrote:
>>>>
>>>>  Hi Mohan,
>>>>> it's hard to answer without the input lines for these two options, but
>>>>> apparently you should have declared a list of three integer for
>>>>> nmolectyp
>>>>> (your description suggests you declared only two).
>>>>> best,
>>>>> Andre
>>>>>
>>>>>
>>>>>
>>>>> On Wed, Apr 9, 2014 at 9:43 AM, Mohan Maruthi <mar...@gm...
>>>>> >wrote:
>>>>>
>>>>>  Hi all,
>>>>>>               I want to perform energy bias MC simulations using
>>>>>> towhee
>>>>>> on kaolinite. Kaolinite contains three types of atoms Al(Aluminium),
>>>>>> Si(silicon)  and oxygen.
>>>>>> In towhee_input file , I mentioned
>>>>>>
>>>>>> nmolty =3, which gives me the following error. Error reading integer
>>>>>> array for label nmolectyp,  but when i give nmolty as 2 it works
>>>>>> fine. Can
>>>>>> you please tell me where I am making mistake.
>>>>>>
>>>>>>
>>>>>>
>>>>>> Thanks
>>>>>> Mohan
>>>>>>
>>>>>>
>>>>>> ------------------------------------------------------------
>>>>>> ------------------
>>>>>> Put Bad Developers to Shame
>>>>>> Dominate Development with Jenkins Continuous Integration
>>>>>> Continuously Automate Build, Test & Deployment
>>>>>> Start a new project now. Try Jenkins in the cloud.
>>>>>> http://p.sf.net/sfu/13600_Cloudbees
>>>>>> _______________________________________________
>>>>>> Towhee-users mailing list
>>>>>> Tow...@li...
>>>>>> https://lists.sourceforge.net/lists/listinfo/towhee-users
>>>>>>
>>>>>>
>>>>>>
>>>>>
>>>>> --
>>>>> _____________
>>>>>
>>>>> Prof. Dr. André Farias de Moura
>>>>> Department of Chemistry
>>>>> Federal University of São Carlos
>>>>> São Carlos - Brazil
>>>>> phone: +55-16-3351-8090
>>>>>
>>>>>
>>>>
>>>>
>>>
>>> --
>>> _____________
>>>
>>> Prof. Dr. André Farias de Moura
>>> Department of Chemistry
>>> Federal University of São Carlos
>>> São Carlos - Brazil
>>> phone: +55-16-3351-8090
>>>
>>>

Re: [Towhee-users] Error in input

[André F. de M. <afd...@gm...>]

Mohan,

the error is self-explaining and it is documented in the online manual: you
have made a mistake with atom numbering, there are two input entries with
unit set to 155.

best

Andre

Re: [Towhee-users] Error in input

[Richard R. <rre...@se...>]

Hi Mohan,

At first glance, it looks like you have two Silicon atoms with index 155. Depending on your structure, you may need to delete this atom (if it is a duplicate) or correct your indices.

Take Care,
-Rick Remsing

On Apr 9, 2014, at 5:17 AM, Mohan Maruthi <mar...@gm...>
 wrote:

> Hi all,
>            I have a pdb file which contains the structure of kaolinite clay, There are theree types of atoms , 1) Al (aluminium)
>                                       2) Si (Silicon)
>                                       3)  O (oxygen)
> 
> When i run simulation using command towhee towhee_input> out.log , I got the following error
> 
> 
> ""                         iunit and itemp do not match in towhee_input
>  imolty,iunit,itemp           1         156         155  ""
> 
> 
> My input file is as follows,
> 
> 
> *********************
> inputformat
> 'Towhee'
> random_number_generator
> 'RANLUX'
> random_luxlevel
> 3
> random_seed
> 1302552
> random_allow_restart
> T
> ensemble 
> 'uvt'
> temperature
> 298.15d0
> nmolty
> 2
> nmolectyp
> 3  500
> chempot
> 0 -500.0d0
> numboxes
> 1 
> stepstyle
> 'moves'
> nstep
> 1000
> printfreq
> 100
> blocksize
> 200
> moviefreq
> 10
> backupfreq
> 100000
> runoutput
> 'blocks'
> pdb_output_freq
> 1000000
> trmaxdispfreq
> 1
> volmaxdispfreq
> 10000000
> potentialstyle
> 'internal'     
> ffnumber
> 1
> ff_filename
> /home/maruthi/softwares/towhee-7.0.6/ForceFields/towhee_ff_Dubb2004
> classical_potential
> 'Lennard-Jones'               
> classical_mixrule
> 'Explicit'
> lshift
> .false.
> ltailc
> .true.
> rmin  
> 1.0d0 
> rcut  
> 9.5d0
> rcutin 
> 9.5d0
> electrostatic_form
> 'none'
> linit   
> T
> initboxtype
> 'dimensions'
> initstyle
> 'coords' 'full cbmc'
> initlattice
> 'none' 'center'
> initmol
> 1 0
> inix iniy iniz
> 1    1    1
> hmatrix
> 20.0511d0 0.0d0 0.0d0
> 0.0d0   19.87570d0  0.0d0
> 0.0d0 0.0d0  26.73640d0
> pmuvtcbswap
> 1.0d0
>           pmuvtcbmt
>           0.0d0 1.0d0
> pm1boxcbswap
> 0.0d0
>           pm1cbswmt
>           0.0d0 1.0d0
> pmavb1    
> 0.0d0     
>           pmavb1in
>           0.5d0
>           pmavb1mt
>           0.2d0 1.0d0
>           pmavb1ct
>           0.33d0 1.0d0
>           0.33d0 1.0d0
>           avb1rad
>           5.0d0
> pmavb2
> 0.0d0     
>           pmavb2in
>           0.5d0
>           pmavb2mt
>           0.2d0 1.0d0
>           pmavb2ct
>           0.33d0 1.0d0
>           0.33d0 1.0d0
>           avb2rad
>           5.0d0
> pmavb3
> 0.0d0     
>           pmavb3mt
>           0.2d0  1.0d0
>           pmavb3ct
>           0.33d0 1.0d0
>           0.33d0 1.0d0
>           avb3rad
>           5.0d0
> pmcb
> 0.35d0
>           pmcbmt
>           0.0d0 1.0d0 
>           pmall
>           0.0d0 0.5d0
> pmback
> 0.0d0
>           pmbkmt
>           0.0d0 1.0d0
> pmpivot
> 0.0d0
>           pmpivmt
>           0.0d0 1.0d0
> pmconrot
> 0.0d0
>           pmcrmt
>           0.0d0 1.0d0
> pmcrback
> 0.0d0
>           pmcrbmt
>           0.0d0 1.0d0
> pmplane
> 0.0d0
>           pmplanebox
>           1.0d0
>           planewidth
>           3.0d0
> pmrow
> 0.0d0
>           pmrowbox
>           1.0d0
>           rowwidth
>           3.0d0
> pmtraat
> 0.00d0
>           pmtamt
>           0.0d0 1.0d0 
>           rmtraa
>           0.5d0 
>           tatraa
>           0.5d0
> pmtracm
> 0.00d0
>           pmtcmt
>           0.0d0 1.0d0          
>           rmtrac
>           0.5d0 
>           tatrac
>           0.5d0
> pmrotate
> 1.0d0
>           pmromt  
>           0.0d0 1.0d0
>           rmrot
>           0.05d0
>           tarot
>           0.5d0
> cbmc_formulation
> 'Martin and Siepmann 1999 + Martin and Thompson 2004'
> cbmc_setting_style
> 'explicit'
> cbmc_nb_one_generation
> 'uniform' 'energy bias'
> mapmolty
> 2  
> lcreatemap
> T                      
> cubex cubey cubez
> 10 10 10  
> nch_nb_one
> 1 1
> nch_nb
> 1 1
> cbmc_dihedral_generation
> 'ideal'
> nch_tor
> 1 360
> nch_tor_connect
> 1 360
> cbmc_bend_generation
> 'ideal'
> nch_bend_a
> 1 1000
> nch_bend_b
> 1 1000
> cbmc_bond_generation
> 'r^2 with bounds'
> vibrang
> 0.85 1.15    
> nch_vib
> 1 1
> two_bond_fixed_endpoint_bias_style
> 'none'
> three_bond_fixed_endpoint_bias_style
> 'none'
> #silicalite
> input_style
> 'basic connectivity map'
> nunit
> 648
> nmaxcbmc
> 648
> lpdbnames
> F
> forcefield
> 'Dubb2004'
> charge_assignment
> 'none
> unit ntype 
>    1 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    2 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    3 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    4 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    5 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    6 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    7 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    8 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    9 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   10 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   11 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   12 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   13 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   14 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   15 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   16 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   17 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   18 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   19 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   20 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   21 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   22 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   23 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   24 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   25 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   26 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   27 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   28 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   29 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   30 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   31 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   32 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   33 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   34 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   35 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   36 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   37 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   38 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   39 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   40 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   41 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   42 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   43 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   44 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   45 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   46 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   47 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   48 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   49 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   50 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   51 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   52 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   53 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   54 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   55 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   56 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   57 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   58 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   59 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   60 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   61 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   62 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   63 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   64 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   65 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   66 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   67 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   68 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   69 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   70 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   71 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   72 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   73 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   74 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   75 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   76 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   77 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   78 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   79 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   80 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   81 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   82 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   83 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   84 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   85 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   86 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   87 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   88 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   89 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   90 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   91 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   92 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   93 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   94 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   95 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   96 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   97 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   98 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   99 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   100 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   101 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   102 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   103 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   104 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   105 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   106 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   107 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   108 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   109 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   110 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   111 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   112 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   113 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   114 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   115 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   116 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   117 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   118 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   119 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   120 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   121 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   122 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   123 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    124 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    125 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   126 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   127 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   128 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   129 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   130 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   131 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   132 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   133 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   134 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   135 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   136 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   137 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   138 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   139 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   140 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   141 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   142 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   143 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   144 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   145 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   146 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   147 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   148 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   149 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   150 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   151 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   152 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   153 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   154 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   155 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   155 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   156 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   157 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   158 'O    '   
> vibration
>  00
> improper torsion
>  0
> unit ntype 
>   159 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   160 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   161 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   162 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   163 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   164 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   165 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   166 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   167 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   168 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   169 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   170 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   171 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   172 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   173 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   174 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   175 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   176 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   177 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   178 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   179 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   180 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>    10 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   181 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   182 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   183 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   184 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   185 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   186 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   187 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   188 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   189 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   190 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   191 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   192 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   193 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   194 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   195 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   196 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   197 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   198 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   199 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   200 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   201 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   202 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   203 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   204 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   205 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   206 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   207 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   208 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   209 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   210 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   211 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   212 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   213 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   214 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   215 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   216 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   217 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   218 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   218 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   219 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   220 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   221 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   222 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   223 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   224 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   225 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   226 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   227 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   228 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   229 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   230 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   231 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   232 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   233 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   234 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   235 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   236 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   237 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   238 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   239 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   240 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   241 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   242 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   243 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   244 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   245 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   246 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   247 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   248 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   249 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   250 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   251 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   252 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   253 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   254 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   255 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   256 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   257 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   258 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   259 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   260 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   261 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   262 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   263 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   264 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   265 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   266 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   267 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   268 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   269 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   270 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   271 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   272 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   273 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   274 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   275 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   276 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   277 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   278 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   279 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   280 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   281 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   282 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   283 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   284 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   285 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   286 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   287 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   288 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   289 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   290 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   291 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   292 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   293 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   294 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   295 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   296 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   297 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   298 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   299 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   300 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   301 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   302 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   303 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   304 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   305 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   306 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   307 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   308 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   309 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   310 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   311 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   312 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   313 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   314 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   315 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   316 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   317 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   318 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   319 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   320 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   321 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   322 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   323 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   324 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   325 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   326 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   327 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   328 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   329 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   330 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   331 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   332 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   333 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   334 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   335 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   336 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   337 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   338 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   339 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   340 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   341 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   342 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   343 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   344 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   345 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   346 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   347 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   348 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   349 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   350 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   351 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   352 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   353 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   354 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   355 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   356 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   357 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   358 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   359 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   360 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   361 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   362 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   363 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   364 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   365 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   366 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   367 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   368 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   369 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   370 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   371 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   372 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   373 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   374 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   375 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   376 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   377 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   378 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   379 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   380 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   381 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   381 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   382 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   383 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   384 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   385 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   386 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   387 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   388 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   389 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   390 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   390 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   391 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   392 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   393 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   394 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   395 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   396 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   397 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   398 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   399 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   400 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype
>   401 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   402 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   403 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   404 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   405 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   406 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   407 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   408 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   409 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   410 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   411 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   412 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   413 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   414 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   415 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   416 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   417 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   418 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   419 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   420 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   421 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   422 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   423 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   424 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   425 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   426 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   427 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   428 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   429 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   430 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   431 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   432 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   433 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   434 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   435 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   436 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   437 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   438 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   439 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   440 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   441 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   442 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   443 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   444 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   445 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   446 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   447 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   448 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   449 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   450 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   451 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   452 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   453 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   454 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   455 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   456 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   457 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   458 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   459 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   460 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   461 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   462 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   463 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   464 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   465 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   466 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   467 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   468 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   469 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   470 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   471 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   472 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   473 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   474 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   475 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   476 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   477 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   478 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   479 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   480 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   481 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   482 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   483 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   484 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   485 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   486 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   487 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   488 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   489 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   490 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   491 'O    '   
> vibration
>  0
> improper torsion
>  0
>   492 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   493 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   494 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   495 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   496 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   497 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   498 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   499 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   500 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   501 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   502 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   503 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   504 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   505 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   506 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   507 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   508 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   509 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   510 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   511 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   512 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   513 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   514 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   515 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   516 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   517 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   518 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   519 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   520 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   521 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   522 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   523 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   524 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   525 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   526 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   527 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   528 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   529 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   530 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   531 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   532 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   533 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   534 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   535 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   536 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   537 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   538 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   539 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   540 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   541 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   542 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   543 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   544 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   545 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   546 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   547 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   548 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   549 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   550 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   551 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   552 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   553 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   554 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   555 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   556 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   557 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   558 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   559 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   560 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   561 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   562 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   563 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   564 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   565 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   566 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   567 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   568 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   569 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   570 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   571 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   572 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   573 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   574 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   575 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   576 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   577 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   578 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   579 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   580 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   581 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   582 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   583 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   584 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   585 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   586 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   587 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   588 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   589 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   590 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   591 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   592 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   593 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   594 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   595 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   596 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   597 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   598 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   599 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   600 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   601 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   602 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   603 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   603 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   604 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   605 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   606 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   607 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   608 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   609 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   610 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   611 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   612 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   613 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   614 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   615 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   616 'Al    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   617 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   618 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   619 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   620 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   621 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   622 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   623 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   624 'Si    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   625 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   626 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   627 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   628 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   629 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   630 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   631 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   632 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   633 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   634 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   635 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   636 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   637 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   638 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   639 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   640 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   641 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   642 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   643 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   644 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   645 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   646 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   647 'O    '   
> vibration
>  0
> improper torsion
>  0
> unit ntype 
>   648 'O    '   
> vibration
>  0
> improper torsion
>  0
> #Methane
> input_style
> 'basic connectivity map'
> nunit
> 1
> nmaxcbmc
> 1
> lpdbnames
> F
> forcefield
> 'Dubb2004'
> charge_assignment
> 'none
> unit ntype    
> 1    'CH4'
> vibration
> 0
> improper torsion
> 0
> 
> ******************************
> 
> 
> Can you plese help me to understand the error.
> 
> 
> Thanks & regards,
> Mohan
> ------------------------------------------------------------------------------
> Put Bad Developers to Shame
> Dominate Development with Jenkins Continuous Integration
> Continuously Automate Build, Test & Deployment 
> Start a new project now. Try Jenkins in the cloud.
> http://p.sf.net/sfu/13600_Cloudbees_______________________________________________
> Towhee-users mailing list
> Tow...@li...
> https://lists.sourceforge.net/lists/listinfo/towhee-users