Re: water reordering in sander

From: David A. Case <>
Date: Tue 7 Jan 2003 08:03:58 -0800

On Tue, Jan 07, 2003, Michael Trieb wrote:

> - What is the main function of the "water reordering process" ?

It speeds up parallel calculations, by a significant amount but not by a

> - What consequences will this have on the md-calculations and what is
> the connection between nmropt, PME and water reordering?

There will be no consequences for the output, just for the time it takes to
get there. If you don't have either weight changes or restraints (as your
sample input indicates) I would recommend setting nmropt=0.

..good luck...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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Received on Tue Jan 07 2003 - 08:03:58 PST
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