----- Original Message ----- From: "Tanos C. C. Franca" <ta...@ime.eb.br> Date: Monday, May 24, 2010 1:03 Subject: [gmx-users] Topology files for OPLSAA and RESP charges To: gmx-users@gromacs.org
> Dear GROMACS users, > I'm trying to start running jobs using RESP charges > and OPLSAA force field but I am facing problems to generate the > RESP charges and the topology files for the OPLSAA force field. > Does someone knows a software to calculate the RESP charges for > the ligands and/or, also, to generate the .itp files for OPLSAA ? The general advice is here: http://www.gromacs.org/Documentation/How-tos/Parametrization. I am not aware of an OPLSAA-specific helper tool. Be wary of presupposing that use of RESP is correct for OPLSAA. Mark -- 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
