Assessing convergence in FEP calculations

From: Gianluca Interlandi (
Date: Thu Aug 28 2014 - 14:00:08 CDT

I'm trying to undersand how to best assess whether a FEP calculation using
alchemical transformations has converged.

The tutorial explains in the example for ethane that the transformation
should be run forward and backward. If the DeltaG profiles of both forward
and backward transformations overlap, is this an indication for

I would appreciate any help on this.



Gianluca Interlandi, PhD
                     +1 (206) 685 4435

Research Assistant Professor at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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