Is it possible to run CPMD in the NPT ensemble?
Clicked A Few Times
1:51:06 PM PDT - Sat, Aug 31st 2019
Is it possible to run CPMD with constant pressure in nwchem? If so, how should the input file be written?

Forum Vet
2:18:05 AM PDT - Thu, Sep 5th 2019
It can run constant pressure QMD, possibly including MD, but I find an issue of it on Github, caused perhaps by the input. I think the input should be prepared by an NWCHEM professional.

NWCHEM also has a tutorial of an NPT simulation for a diamond crystal.


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