AMBER Archive (2005)

Subject: Re: AMBER: pressure output

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 03 2005 - 10:05:59 CDT

On Thu, Jun 02, 2005, Germ?n Sciaini wrote:

> I would like to know if it is possible to do a MD run with fix Volume and
> constant Temperature and obtain the average value of the pressure...

Do this: set ntb=2, ntp=1, and taup=999999. That will print out the pressure,
but the volume will effectively never change.

...dac

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