[gmx-users] How to list OPLS parameters
schlesi at uni-mainz.de
Wed Nov 9 14:52:14 CET 2011
for a publication i want to list the used OPLS parameters for the
investigated molecules. In GROMACS all atomtypes are uniquely defined by
the atomtype `opls_xyz`. And from the atomtypes one can deduct the
bonded parameters. So it is sufficient to list only the atomtypes and
My question is now, is this definition common knowledge, or only
GROMACS-intern? From the header of `ffoplsaa.atp` one sees that the
first 65 atomtypes are for the OPLS-UA force field, and the names of the
atomtypes are the same as in the paper which is mentioned.
Concerning the OPLS-AA force field, is there the GROMACS numbering
scheme also common knowledge?
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