[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