So the only QM software that GROMACS can run for QMMM is Gaussian (09?), in single-thread CPU-only mode and with cut-off setting that's listed as depreciated, right? Yes, that's correct. Note that although mdrun will use a single thread, gaussian, you use as many CPUs as it can handle. Furthermore, as the gau script converts between formats it can be modified to work with other QM programs as well. best, Gerrit -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
