Hi David,
On Dec 9, 2007, at 3:50 AM, David Mobley wrote:
All,
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.
All those comments are copied directly from Bill Jorgensen's original
parameter file. Normally I'd point to the first OPLS-AA papers, but
with numbers as high as 900 they are probably later additions.
You could try dropping Bill a line :-)
Cheers,
Erik
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