Hi Ben,
I think this would be useful and should probably be done in the same way a
negative ntwr works write now. E.g sequentially numbered restart files every
abs(ntwr) steps. It should be fairly simple to do I think. Just find where
the minimization writes a restart file at the end and have it call an
equivalent routine after the coordinates have been updated in runmin based
on the value of ntwr with the filename based on whether ntwr is positive or
negative.
All the best
Ross
> -----Original Message-----
> From: amber-developers-bounces.ambermd.org [mailto:amber-developers-
> bounces.ambermd.org] On Behalf Of Ben Roberts
> Sent: Friday, August 14, 2009 1:19 PM
> To: AMBER Developers Mailing List
> Subject: [AMBER-Developers] Adding mdwrit to minimisation?
>
> 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 - 22:33:02 PDT
