[gmx-developers] Re: NMR refinement
mesanthu at gmail.com
Tue Jan 15 15:01:30 CET 2013
>>>>Is this really one vector for the whole molecular system or for a
group ? This looks suspiciously like the pull code...
Its really one vector(3NX1) for one protein system(N atoms). But there would
be parallel simulations running. It looks very similar to the pull code of
steered molecular dynamics. (I am assuming you are talking about it).
I would look into the code, thanks for suggesting a starting point.
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