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.
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. Thanks, David Mobley _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
