From: Nehad Elsalamouny (nehade_at_uow.edu.au)
Date: Tue Aug 29 2017 - 00:18:16 CDT
Dear namd users,
I ran FEP calculation over 20 windows (forward and backward) for 10ns. I used parsefep (BAR) to analyse my data. I want to check the convergence. What I have from my calculation is the dG for each window (i.e. dG (1ns to 2ns, then 2ns to 3ns, and so on) so I need to calculate the cumulative binding free energy. How can I do this?
Thanks in advance
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