Re: [apbs-users] APBS apolar energy output-file

[Star, K. <ke...@pn...>]

Hello,

Could you let me know what OS you are using?  And which version of APBS?

Thanks,

 - Keith

On 8/22/15, 18:43, "Nathan Baker" <nat...@gm...<mailto:nat...@gm...>> wrote:

Hello --

This may be a bug; I've Cc'ed Keith and Liz for help.  In the meantime, I recommend you remove the --output-file option and just redirect stdout:

./apbs solvapol.in<http://solvapol.in> > result

Thanks,

Nathan


On Thu, Aug 20, 2015 at 3:16 PM, Tianhua Feng <tf...@ua...<mailto:tf...@ua...>> wrote:
Hello:

I have a question about using apbs command line  "./apbs --output-file=result solvapol.in<http://solvapol.in>"  for apolar energy. By using this output-file command line, it should output a file contains the result of the apolar energy. But when I open the result there is nothing but only the date and the time. How can I output the result of the apolar energy?

The contains of the result file: "Thu Aug 20 16:07:06 2015"


read
mol pdb com-1.pdb
parm flat parm.dat
end

APOLAR name com-1
grid 0.4 0.4 0.4
mol 1
srfm sacc
swin 0.3
srad 1.4
press 0
gamma 0.105
bconc 0
sdens 10
dpos 0.2
temp 298.15
calcenergy total
calcforce no
END

print apolEnergy com-1 end
quit


print APOL energy 1 (com-1) end
  Global net APOL energy = 2.184356990340E+03 kJ/mol
----------------------------------------
CLEANING UP AND SHUTTING DOWN...
Destroying force arrays.
No energy arrays to destroy.
Destroying multigrid structures.


Thanks for using APBS!

asc_getToken: Error occurred (bailing out).
Vio_scanf: Format problem with input.
Writing data to flat file result...

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