Date: Wed Jul 19 2017 - 09:01:40 CDT
1. I often set fullsamples to 1000 for 1D reaction coordinate and 500
for 2D. For more information you can read the review:
2. You can get the colvars source code from
https://github.com/colvars/colvars and compile the abf_integrate in the
colvartools directory, and then run abf_integrate with your grad and
count file to get the final PMF.
在 2017年07月19日 21:41, philippe Bourly 写道:
> 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
> 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?
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