[gmx-users] opls parameters in distribution

[Erik Lindahl]

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