Hello, I am planning to run some free energy of solvation calculations on a drug/enzyme system. I want to start out with pen-G as my drug. I have found that OPLS atoms 685-687 describe the beta-lactam portion of my drug, but I see that they are left out of the gromacs ffopls**.itp/atp files. Is this because there is a problem with implementing these parameters within GROMACS ? Any help on this topic would be greatly appreciated.
Thanks Jake Spooner -- gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
