Ensemble
Clicked A Few Times
6:09:12 AM PDT - Mon, Sep 22nd 2014
I used NVT as an ensemble but pressure changed dramatically and RMS was so high. So I changed the ensemble to NPT but have change in volume was significant and so did RMS. Then equilibrium in my system is not obtained.I would you be grateful if you provide me with some advice to overcome these problems. I appreciate any comment.
Thank's

Clicked A Few Times
7:06:00 AM PDT - Thu, May 2nd 2019
Hi,

I know this question is old, but I need help on ensembles either. I try to run both in NVT and NPT, but I cannot get any value for pressure, whatever the ensemble and I don't understand why.

Could you please send me an input file ? Whether it is MD or QM/MM.

Thanks,
Bastien


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