Re: Can I get the pressure value in a cube?

From: Peter Freddolino (
Date: Thu Feb 19 2009 - 22:26:27 CST

There is, in fact, a pressure output field in the namd logfile that you
may want to look at. However, it is only meaningful to look at the
pressure averaged over a (moderately long) MD run. See or a statmech
textbook for why.


Fred (Rui FENG) wrote:
> Hi All,
> I set up a cube with periodic boundary condition. I put thousands of
> particles inside and set up sigma and epsilon for Lennard Jones
> Potential parameters (VDW). There's no bond between particles. The only
> force field between them is Lennard Jones. Can I get the pressure value
> in this system after minimization? Thank you so much!
> Have a nice day!
> Fred

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