From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed May 02 2018 - 14:51:14 CDT
Hello:
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
archive files
1) Restraints:Bound
2) Restraints:Unbound
in the frame of files provided in
3) Alchemy:Bound
4) Alchemy:Unbound
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.
thanks
francesco pietra
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