From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Tue Oct 03 2006 - 14:43:46 CDT
Do you have the line "outputPressure 100" in your input file?
Additionally, volume information (dimensions) should also be saved to
the .xst file.
On Oct 3, 2006, at 2:27 PM, Neelanjana Sengupta 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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