From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Jun 06 2018 - 00:58:11 CDT
I am dealing with a 64-window frwd FEP simulation, in the lambda range
0.2-1.0, for Unbound ligand - in the context of receptor- ligand FEP.
I am observing, in duplicated runs from scratch, a sudden drop of /\A near
preequil 175,000, numSteps 750,000.
Overlap with back satisfactory.
Specifically, lambda//\A 0.9500/56.1717 0.9625/54.8583 0.9750/523438
0.9875/48.1643 1.0000/41.3893. From lambda 0.5 to 0.95, /\A is constant
I wonder whether such a steep change of /\A from 48 to 41 fits common
experience. With a smaller number of windows, /\A = 56 from lambda 0.5 to
thanks for advice
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:19:58 CST