Convergence of ABF calculation: n_samples

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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