How to calculate 2d surface energy surface on segmented adaptive biased force (ABF) simulations

From: sunyeping (
Date: Mon Apr 17 2017 - 05:54:46 CDT

Dear all, 
I wish to calculate the free energy surface determined by two reaction coordinates in ABF simulations. According to the User's Guide, it can be calculated by the abf_integrate program: 
integrate <gradient_file>My question is whether the "gradient_file" should be the ".hist.grad" file or the ".grad"?Besides, my simulation was interrupted several times and the whole simulation is composed of five successive parts. So there are five ".hist.grad" files and five the ".grad" files. So how should I use these files to calculate the free energy surface of the whole simulation?Best regards.Yeping Sun

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