From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Tue Oct 03 2006 - 14:27:08 CDT
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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