[gmx-users] opls parameters in distribution

David Mobley dmobley at gmail.com
Sun Dec 9 03:50:34 CET 2007


This may be more of an OPLS question than a GROMACS question, but I am
trying to determine where the OPLS parameters for alkynes (opls_925
through opls_932 in ffoplsaa.atp of the gromacs distribution) come
from, and especially the LJ parameters. Some of the atom types listed
in that file have references to primary literature, but these
particular ones don't.

I've been doing a literature search but haven't been able to find
anything using any of the combinations I've tried, and of course the
Jorgensen group is so prolific that simply looking through everything
they've done isn't really a viable option.

David Mobley

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