From: Fred (Rui FENG) (fengruifree_at_gmail.com)
Date: Thu Feb 19 2009 - 23:49:26 CST
In my simulation I fix the volume. The output of the pressure during
minimization is just 0. It's also the same when I comment off the
minimization. It looks like this:
PRESSURE: 200 0 0 0 0 0 0 0 0 0
GPRESSURE: 200 0 0 0 0 0 0 0 0 0
Do you think I should turn on other parameters? Thank you!
Have a nice day!
On Thu, Feb 19, 2009 at 11:26 PM, Peter Freddolino <petefred_at_ks.uiuc.edu>wrote:
> 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
> http://www.ks.uiuc.edu/Research/namd/2.6/ug/node32.html 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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