Does anyone know of a way to employ a harmonic restraint in pmemd.cuda? I
suspect it is simply impossible at this time. I'd like to do some umbrella
sampling, for which I would generally have used the NMR-style restraints
(nmropt=1), but this is currently not supported, and I couldn't find
anything that has replaced it.
Thanks,
~Aron
--
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo
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Received on Wed Mar 07 2012 - 15:30:02 PST
