[gmx-users] Lambda Dependence when delta_lambda = 0
Ilya Chorny
ichorny at maxwell.compbio.ucsf.edu
Thu Sep 11 00:54:01 CEST 2003
Hi Erik,
I ran a short test trajectory where 100 ps calculating the free energy
of going from Ar - LJ1 (argon with a sigma one Angstrom smaller). In the
mdp file I set free energy to yes and kept the rest of the free energy
parameters as defaults. I'm not sure I understand what the dH/dl in the
case when delta_lambda = 0. Should it not just be the difference in the
Hamiltonians between Ar and LJ1. The numbers seem a little high (~7000
kJ/mol) and I would expect them to be negative.
Thanks,
Ilya
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