Hello. I followed your advice and tried different versions of GROMACS (4.5.6, 4.6.2). All of them give one and the same error:
Program mdrun, VERSION 4.5.6 (or 4.6.2) Source code file: /home/timofeev/GROMACS/gromacs-4.5.6/src/mdlib/qmmm.c, line: 710 Fatal error: Ab-initio calculation only supported with Gamess, Gaussian or ORCA. If I understand right, it occur because the GROMACS doesn't receive a value of qm/mm program. David -- View this message in context: http://gromacs.5086.x6.nabble.com/QM-MM-simulations-tp5008196p5009279.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
