Re: [AMBER] How to obtain the pressure in NVT ensemble

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From: David A Case <david.case.rutgers.edu>
Date: Tue, 22 Oct 2019 08:03:32 -0400

On Tue, Oct 22, 2019, jinfeng liu wrote:
>
>
> I want to know the pressure in the NVT ensemble. How can I obtain
>the pressure in the NVT ensemble ?

Set ntp=1 and taup=1.D15. This will keep the volume fixed, but report
the pressure.

...dac

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Received on Tue Oct 22 2019 - 05:30:01 PDT