[gmx-users] free energy contributions
ichorny at maxwell.compbio.ucsf.edu
Fri Jan 30 18:06:01 CET 2004
You can first turn on the VDW and then turn on the charges. (i.e 2 seperate
calculations as is normally done. But the free energy from turning on the
charges is the electrostatic contribution in the presence of the VDW
potential. If you were to turn on half the VDW pot then the charges and then
the rest of the VDW you would get different results for the electrostatics.
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Michael Brunsteiner
Sent: Friday, January 30, 2004 2:31 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] free energy contributions
Is there a way to obtain the VdW and electrostatic
contributions to the free energy ?
I understand that the value given in the dgdl.xvg file
for dU/dlambda is the derivative of the full potential energy
(sum of VdW and electrost.) with respect to lambda.
I'd like to know both dU_el/dlambda and dU_vdw/dlambda ...
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