Is it possible to run CPMD in the NPT ensemble?

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Is it possible to run CPMD with constant pressure in nwchem? If so, how should the input file be written?

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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.
Edited On 8:27:41 PM PDT - Mon, Sep 30th 2019 by Xiongyan21


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