nur avneet wrote:
Dear all
I set the pressure in NPT ensemble to 1bar..and run the simulation.
But, the log file does not show the same pressure...for some cases it
does remain close to 1 but in others it even shows around 4 bars of
pressure.
What is the significance of this variation...and what should i do to
remaove this variation.
This gets "reported" every few months on this list. You are not
"setting" the pressure to 1bar, you are specifying a negative-feedback
system to move the system towards 1bar. The variation is normal and not
indicative of a problem unless the time-average of that value is not
near the chosen value.
Think about how you might define an instantaneous pressure in
statistical mechanics...
Mark
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