Re: [AMBER] pressure control question

From: David A Case via AMBER <amber.ambermd.org>
Date: Tue, 18 Jul 2023 11:40:34 -0400

On Mon, Jul 17, 2023, Yang, Li-Yen via AMBER wrote:
>
>
>Do you by any chance know how to make a NVT ensemble simulation run to
>output the density value in the output file?
>
>It seems like simulations with NPT ensemble will include density in the
>output file, but not the ones with NVT ensemble.

You can generally "trick" Amber into reporting the pressure/density in NVT:
set ntb=2, ntp=1, barostat=1, taup=9999999. The large value of taup will
prevent any volume changes, but still print the info you want.

This may not work with constant pH, if it checks for NTP in a simple fasion.
You might need to modify the code to skip the error check.

....dac


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Received on Tue Jul 18 2023 - 09:00:02 PDT
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