Hello,
For the last year or so I have been using simulated annealing to attempt to
satisfy NMR restraints. However, this has been highly impractical for what
I want.
I am not interested in any of the energy, the heating, the cooling cycle,
etc in a simulated annealing protocol. I simply want to move the molecule
to satisfy distance constraints. I used to do this with a model kit, ruler,
and a protractor but my adviser doesn't care for such a low-tech approach.
Is anyone aware of a computational protocol to do this, Amber or otherwise?
Thanks for your time,
-Dave
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Received on Tue Aug 02 2011 - 05:30:02 PDT
