[gmx-users] Temparature and density

csreddy at ncbs.res.in csreddy at ncbs.res.in
Fri Feb 22 16:07:46 CET 2008

Hi all,
I have one small doubt regarding high temperature simulation. Because I am
simulating at high temperature,for instance at 498 K, the density is
different (0.828 gram/cc at 498 K) from 300 K.
I have generated a water box whose density is around 1 gram/cc.
My question is ...
 should I change the density from present value 1 gram/cc to 0.828 gram/cc
before I start simulation?
Because I am using NPT ensemble will it automatically adjust to that
density? (because box size will increase under high temperature and
constant pressure therefore density will be decreased)

I am a bit confused and need your invaluable suggestion. Please let me know.

Best Regards

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