[gmx-users] Lambda Dependence when delta_lambda = 0

[Ilya Chorny]

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