AMBER Archive (2003)

Subject: Re: AMBER: Pressure in NVT ensemble

From: David A. Case (case_at_scripps.edu)
Date: Sat Oct 25 2003 - 22:16:37 CDT


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_at_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 ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu