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: 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
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Received on Fri Jun 21 2002 - 07:55:26 PDT
