eABF - Fullsamples and windows merging

From: philippe Bourly (philippe.bourly20_at_gmail.com)
Date: Wed Jul 19 2017 - 08:41:56 CDT

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Hello !

I am currently learning the eABF method and I have some questions.

First, how to choose the Fullsample value? I read that it is recommended to
apply the biasing force only after the estimate of the free energy has
started converging. What is the usual value for this parameter?

I also want to split my reaction coordinate in multiple windows. Apparently
we can merge the windows using the eabf.tcl script. The output of this
script is a grad and a count file. How to integrate the gradient in order
to get the PMF?

Thanks,

Philippe

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