Possibly your water is boiling? YOu could try with NVT.
Neha Bharat Gajaria 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
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.
Omer.
On Thu, Nov 26, 2009 at 05:56, Neha Bharat Gajaria wrote:
>
> Dear List,
>
> I m trying to run an NPT s
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
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