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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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