[gmx-users] Simulation at unrealistic temperatures
omermar at gmail.com
Thu Nov 26 13:55:09 CET 2009
Maybe the system is exploding? Have you looked at the movie?
And I agree with you that it might be unrealistic to do simulation at 600K
using a force-field which was parametrized at 300K.
On Thu, Nov 26, 2009 at 05:56, Neha Bharat Gajaria <n.gandhiau at gmail.com>wrote:
> Dear List,
> I m trying to run an NPT simulation at 600K which looks unrealistic. I m
> running minimization followed by anealing and then NPT simulation (mdp files
> are attached). The job keeps running but after 162 ps, the CPU usage
> gradually decreases to 26% without any further output. Your help is very
> much appreciated.
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