Re: AMBER: Pressure in NVT ensemble

From: David A. Case <case.scripps.edu>
Date: Sat, 25 Oct 2003 20:16:37 -0700

On Fri, Oct 24, 2003, Shiang-Tai Lin wrote:

> I am wondering if it's possible to have the pressure calculated
> when using NVT or NVE ensembles. I am currently using Amber7
> and could not find an answer from FAQ and the manual. Thanks.

You can "trick" the program to compute the pressure in NVE or NVT by asking
for constant pressure (ntp=1) but setting taup to 999999. This will then
compute and report the pressure, but not do any volume scaling.

...good luck...dac 

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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Received on Mon Oct 27 2003 - 07:53:02 PST
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