[gmx-users] free energy contributions
mbx0009 at yahoo.com
Fri Jan 30 11:31:02 CET 2004
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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