THAHNKS for your reply when i trying with AM1/STO-3Gi got error as follows Program mdrun_d, VERSION 4.0.7 Source code file: qmmm.c, line: 684 Fatal error: Semi-empirical QM only supported with Mopac is there is any installation problem in Mopac/gromacs?. i have succesfully installed No compilation error during installation? THEN WHAT WILL BE THE SOURCE OF ERROR I expecting your worthfull reply
--- On Wed, 22/9/10, Gerrit Groenhof <ggro...@gwdg.de> wrote: From: Gerrit Groenhof <ggro...@gwdg.de> Subject: [gmx-users] Re: gmx-users Digest, Vol 77, Issue 142 To: gmx-users@gromacs.org Date: Wednesday, 22 September, 2010, 7:10 PM Why do you try to do MP2. Mopac will only allow semi-empirical methods. Though that does not seem to be the source of the error. Gerrit further when i run Mdrun after energy minimisatins by following command ./mdrun_d -s spep_em.tpr -o spep_em.trr -c spep_b4pr.gro -g em.log I got errror as follows i am using Mopac/gromacs intrface QM/MM calculation requested. there we go! Layer 0 nr of QM atoms 14 QMlevel: MP2/STO-3G number of CPUs for gaussian = 1 memory for gaussian = 50000000 accuracy in l510 = 8 NOT using cp-mcscf in l1003 Level of SA at start = 0 Segmentation fault (core dumped) -- 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
