[gmx-users] opls parameters in distribution

Erik Lindahl lindahl at cbr.su.se
Mon Dec 10 07:18:08 CET 2007

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 :-)



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