[gmx-users] How to list OPLS parameters

Thomas Schlesier schlesi at uni-mainz.de
Wed Nov 9 14:52:14 CET 2011

Hi all,
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 
probably charges.
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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