From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed May 02 2018 - 14:51:14 CDT
With reference to the 2017 "Protein:ligand standard binding free energies:
A tutorial for alchemical and geometrical transformations" by Gumbart,
Roux, Chipot,it is not clear to me how to deal with the two sections of the
in the frame of files provided in
i.e, how the contribution of restraints in 1) and 2) is evaluated (in
particular, why rest-01 and rest-02?) and algebraically added, if at all,
to 3) and 4).
I could try to imagine what I am unable to find described in tutorial pdf
(otherwise I do not see any README), but a clarification here might avoid
taking wrong routes.
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