[gmx-users] Lambda Dependence when delta_lambda = 0
ichorny at maxwell.compbio.ucsf.edu
Thu Sep 11 08:11:02 CEST 2003
I should have added that this is in Water.
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Ilya Chorny
Sent: Wednesday, September 10, 2003 3:53 PM
To: Erik Lindahl
Cc: gmx-users at gromacs.org
Subject: [gmx-users] Lambda Dependence when delta_lambda = 0
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.
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