Dear Timo Thank you for your reply. i successfullly run pure mopac7-1.11 and Pure MD in gromacs as u said but still got same error when i run QM/MM mopac/gromacs interface as follollows 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, Timo M.D. Graen <tgr...@gwdg.de> wrote: From: Timo M.D. Graen <tgr...@gwdg.de> Subject: Re: [gmx-users] reg QM/MM mdrun error To: "Discussion list for GROMACS users" <gmx-users@gromacs.org> Date: Wednesday, 22 September, 2010, 8:09 PM Did you try to run a pure QM job using MOPAC as well as running a pure MD job using GROMACS? This might be a good start before trying to mix the two On 09/22/2010 04:25 PM, vidhya sankar wrote: > 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 -- 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
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