Re: AMBER: Pressure in NVT ensemble

From: David A. Case <>
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:
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            |
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Mon Oct 27 2003 - 07:53:02 PST
Custom Search