Re: missing info from NAMD output

From: Leandro Martínez (leandromartinez98_at_gmail.com)
Date: Tue Oct 03 2006 - 14:51:10 CDT

  In the second case you are probably using periodic boundary
conditions whereas in the first you are not. Be sure if the
keywords "cellBasisVector1, 2 and 3" are in the input file.
Leandro.

On 10/3/06, Neelanjana Sengupta <senguptan_at_gmail.com> wrote:
>
> I am doing a liquid simulation (of hexafluoro isopropanol), where the
> force parameters were borrowed from literatture. I minimized my system and
> then ran a constant volume, const. temperature simulation.
> My problem is that my output file is NOT saving information about the
> volume and the pressure (besides other things).
>
> The only stuff saved is:
> ETITLE: TS BOND ANGLE DIHED
> IMPRP ELECT VDW BOUNDARY
> MISC KINETIC TOTAL TEMP
> TOTAL2 TOTAL3 TEMPAVG
>
>
> whereas all my previous simulations have saved:
> ETITLE: TS BOND ANGLE DIHED
> IMPRP ELECT VDW BOUNDARY
> MISC KINETIC TOTAL TEMP
> TOTAL2 TOTAL3 TEMPAVG PRESSURE
> GPRESSURE VOLUME PRESSAVG GPRESSAVG
>
> I do not seem to miss out anything in the input file. Can somebody point
> out the problem?
>
> Thanks,
> Neelanjana Sengupta
>

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