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