How is dG caluclated from dE during FEP?

From: Michael Thomas (
Date: Wed Jun 17 2009 - 06:51:31 CDT

Hi all,

I am trying to work out how the calculation of dG has been implemented
in a FEP calculation. So far I have assumed that
dG = -k.T(avg).ln<exp[-dE/(kT(inst)]> where T(avg) is the average
temperature over a lambda window and T(inst) is the instantaneous
temperature, but the values of dG are still a bit off.

Thankyou for your help

Michael Thomas
PhD student

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