Re: van der Waals explosion

From: David A. Case <>
Date: Fri 21 Jun 2002 07:55:26 -0700

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

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Fri Jun 21 2002 - 07:55:26 PDT
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