Re: AMBER: Writing pressure in md.out file in NVT simulation

From: David A. Case <>
Date: Mon, 3 Mar 2008 11:24:20 -0800

On Mon, Mar 03, 2008, Sudha Mani Karra wrote:

> Can anyone help me out in explaining how we can write the
> pressure in the md.out file in a NVT simulation.

Set ntb=2, ntp=1 and taup=999999.

This will report the pressure, but not actually allow the volume to change.


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Received on Wed Mar 05 2008 - 06:07:22 PST
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