RE: question about NPT

From: JC Gumbart (
Date: Wed Jan 18 2012 - 12:36:43 CST

Try plotting the last component of the PRESSAVG tensor.


From: [] On Behalf
Of oguz gurbulak
Sent: Wednesday, January 18, 2012 2:06 AM
Subject: namd-l: question about NPT


Dear All,


I performed md simulations in NPT ensamble and got -1000 atm pressure value
for the system. My aim is to find 1 atm pressure value instead of a negative
pressure value. Is this problem indicates that the force field I use is not
appropriate for my system ? or Is this a problem caused by the langevin
parameters ?


why the system did not reach the target pressure value? Could you please
share your thoughts about this problem ?


Kind regards.

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