Equilibration for a reverse FEP run

From: Matthew Ralph Adendorff (mraden_at_mit.edu)
Date: Thu Apr 23 2015 - 09:54:41 CDT

Good day,

Before running a forward FEP calculation, I know one equilibrates the system with something similar to:

runFEP 0.0 0.0 0.0 $numSteps

Before the reverse calculation, should one perform a similar equilibration with:

runFEP 1.0 1.0 0.0 $numSteps

or would this adversely affect the calculation?

Best regards and thank you for the excellent tutorial,


Matthew Adendorff
PhD Candidate
Laboratory for Computational Biology and Biophysics
Department of Biological Engineering
Massachusetts Institute of Technology

This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:21:05 CST