[gmx-users] Free energy calculations with tabulated potentials

POTTER T.D. thomas.d.potter at durham.ac.uk
Wed Feb 3 17:16:16 CET 2016


I've been running free energy calculations using the BAR method on Gromacs 4.6.7 for my coarse-grained system, which uses numerical tabulated potentials for the bonded and non-bonded interactions. I get good agreement for free energies between my coarse-grained and atomistic systems, but I can't seem to find specifically how it works for tabulated potentials. If I have my interaction fully turned on at lambda=0, and fully turned off at lambda=1, how does Gromacs calculate the potential at intermediate lambdas?


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