Dear Gerrit sir, Thank you for your previous reply i tried as u said with -nt 1 option in mdrun but still i have got hte following error when i run mdrun_d QM/MM calculation requested. there we go! Layer 0 nr of QM atoms 2 QMlevel: PM3/STO-3G Program mdrun_d, VERSION 4.5.3 Source code file: qmmm.c, line: 697 Fatal error: Semi-empirical QM only supported with Mopac. but i configured gromacs properly with mopac. how to solve the problem is ther is any link that i have not made available ? i am expecting your worthfull reply thanks isn advance
--- On Sun, 5/12/10, Gerrit Groenhof <ggro...@gwdg.de> wrote: From: Gerrit Groenhof <ggro...@gwdg.de> Subject: [gmx-users] Re: MOPAC gromacs mdreun error (vidhya sankar) To: gmx-users@gromacs.org Date: Sunday, 5 December, 2010, 3:22 PM > > 2. MOPAC gromacs mdreun error (vidhya sankar) It seems that you are trying to run with multiple threads. Use mdrun -nt 1 to use only a single thread. Gerrit > Dear gmx users > > i have successfuly installed Mopac gromacs/interface. but when i run > the QM/MM in mdrun_d > i have got hte following error > QM/MM calculation requested. > QM/MM calculation requested. > there we go! > there we go! > Segmentation fault (core dumped) > i am using 6 atoms for my Qm region i am using fedora core13 OS and pentium > intel i5 > what could i do to remove this error > ? > i am expecting your reply soon thanks in advance > > > -- Gerrit Groenhof MPI biophysical chemistry Goettingen Germany http://wwwuser.gwdg.de/~ggroenh/ -- 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
-- 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
