From: Subramanian Vaitheeswaran (vaithee_at_umd.edu)
Date: Wed Dec 05 2007 - 08:39:47 CST
Dear Chris and Jerome,
I have a few questions regarding the optimization of an ABF calculation. When would it be a good idea to break the reaction coordinate into multiple windows? - when the free energy changes along this coordinate are large?
If I do have multiple windows, I can't use the uniformity of n_samples to judge the convergence of the pmf. Would it be enough if sampling is uniform (or approximately so) *within* each window?
thanks,
Vaithee
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