AMBER Archive (2002)

Subject: Re: Fwd: NPT-MD

From: David Case (case_at_scripps.edu)
Date: Fri May 31 2002 - 09:56:43 CDT

On Fri, May 31, 2002, Antonio J. D?az Quintana wrote:
>
>
> We're trying to run NPT-MD using sander_classic in amber6.0. For doing
> that we preequilibrate the system using NVT-MD after minimizations.
> These
> steps seem to be correct. When we start NPT-MD, however, we have large
> oscillations in pressure. we set ref pressure to default value and
> we tryed several values of taup.
> I have two questions: How to solve such oscillations?

There is (probably) nothing to solve. See the FAQ:

    http://www.amber.ucsf.edu/amber/Questions/pressure.html

> Are the taup units in ps or in ps-1?

ps.

...dac 

-- 

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