Does anyone know how to change the memory allocated to the QM part of a QM/MM calculation?
I'm using the gau script linked to on this page http://wwwuser.gwdg.de/~ggroenh/qmmm.html to connect to Gaussian 09 I'm setting a header to allocate 8 GB of memory and 8 processors to Gaussian, but in the output I see this message: "number of CPUs for gaussian = 1 memory for gaussian = 50000000" and then I get a memory error. I don't see any description of keywords in the manual to set the memory in the mdp file, but maybe I'm missing something. Does anybody have any ideas? Thanks. -- Clinton King Graduate Student Chemistry Department Brigham Young University -- 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.
