[gmx-users] OPLS and FEP parameters
mgoette at mpi-bpc.mpg.de
Tue May 10 16:00:45 CEST 2005
I am trying to use FEP with the OPLSAA FF. I now have the following
Obviously, GROMACS is able to calculate OPLS A-Values through the atoms
section directly from the FF-files.
Is GROMACS able to calculate the B-values (lambda=1) and the
intermediates (Between A and B) depending on lambda for bonds, pairs,
angles and dihedrals, or is it necessary to include all the A- and
B-values for the perturbed atoms from the FF into the topology?
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
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