[AMBER-Developers] Adding mdwrit to minimisation?

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Fri, 14 Aug 2009 21:18:39 +0100

Hi,

Does anyone have an opinion on putting a call to mdwrit() in an
appropriate place in runmin.f? It would be useful to me to be able to
write restart files during a minimisation, and I know the question has
been asked of the mailing list before, so it may be useful to other
AMBER users. But before I add it in, I would like to know whether it's
known to cause problems.

Any thoughts?

Cheers,
Ben

-- 
Benjamin P. Roberts
Postdoctoral Research Associate
Quantum Theory Project
University of Florida
2301 New Physics Building #92
PO Box 118435
Gainesville FL 32611-8435
USA
Phone: +1 352 392 6712
Cell:  +1 352 222 3677
Member of the Royal Australian Chemical Institute
and of the American Chemical Society
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Received on Wed Aug 19 2009 - 22:32:55 PDT