Alchemical FEP simulation

From: Anirvinya Gururajan (
Date: Wed Nov 16 2022 - 23:58:31 CST

Hi all,

I am trying to carry out an alchemical free energy perturbation simulation and I observe very high values of dG (99999999999.9999 throughout) for all steps and all \lambda values (d\lambda = 0.1) even though the energy values seem reasonable. If I perform the same simulation but at a different d\lambda = 0.01, dG values are in a reasonable range. Theoretically, how does the choice of d\lambda affect dG given d\lambda is reasonably small and how should one go about choosing an optimal d\lambda? Is there any plausible way to circumvent this and make it work for d\lambda = 0.1?

Anirvinya G

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