AMBER Archive (2002)

Subject: Re: literature for NVE

From: David A. Case (case_at_scripps.edu)
Date: Mon Aug 12 2002 - 10:38:45 CDT


On Mon, Aug 12, 2002, Khatcharin Siriwong wrote:
>
> Could anyobe let me know the literature which describe about using Amber
> with NVE ensemble? I would like to know why people use NVE, in stead of
> NPT.
>

People mostly use NVE when they are interested in the dynamical behavior
of the system, since thermostats and pressure pistons distort the dynamics (to
some extent).

..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 ==================================================================