AMBER Archive (2002)

Subject: Re: van der Waals explosion

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 21 2002 - 09:55:26 CDT

On Fri, Jun 21, 2002, Arvid Soederhaell wrote:

>
> This is a continuation of my SHAKE problems, for those who have followed
> the story...

Sorry if you said this before: have you set vlimit? This is generally
effective (and required) for condensed phase simulations.

Also, make sure that taup is long enough; and see if running NTV (ntp=0) helps.
It is possible that something is happening with box translations when
the box size is changing (with constant pressure simulations.)

..good luck....dac 

-- 

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