I am taking over a project for a graduate student who did MD using Gromacs 3.3.3. I now run similar simulations with Gromacs 4.5.1 and find that they run only about 1/2 to 1/3 as fast as the previous runs done in Gromacs 3.3.3. The runs have about the same number of atoms and both use opls force fields. The mdp files is virtually the same (I copied them). The only major difference is that my runs have difference species and thus have different (although smaller) itp files. The runs are stable and give reasonable thermodynamic properties - they're just slow. Has anyone had any experience with something like this?
-- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
