AMBER Archive (2008)

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

From: David A. Case (case_at_scripps.edu)
Date: Mon Mar 03 2008 - 13:24:20 CST

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.

..dac

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