Thank you! It's work. But another problem has appeared. Apparently this is some error associated with ORCA connecting:
Back Off! I just backed up md.log to ./#md.log.5# Reading file topol.tpr, VERSION 4.6 (single precision) Using 1 MPI thread QM/MM calculation requested. Layer 0 nr of QM atoms 30 QMlevel: CASSCF/STO-3G /home/timofeev/ORCA/orca/home/timofeev/ORCA/orca... orca initialised... Back Off! I just backed up traj.trr to ./#traj.trr.4# Back Off! I just backed up traj.xtc to ./#traj.xtc.4# Back Off! I just backed up ener.edr to ./#ener.edr.4# starting mdrun 'GRowing Old MAkes el Chrono Sweat in water' 2000 steps, 1.0 ps. No information on the calculation given in <topol.tpr.ORCAINFO> Source code file: /home/timofeev/GROMACS/gromacs-4.6/src/mdlib/qm_orca.c, line: 161 Routine should not have been called: qm_orca.c I couldn't found rather information about it. Please, comment it. Regards, David -- View this message in context: http://gromacs.5086.x6.nabble.com/QM-MM-simulations-tp5008196p5009391.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
