Dear Gerrit sir, Thank you for your atonce reply my mopac stand alone binary works well i have tested using ./run_mopac7 tests/force but mdrun is not properly linked aganist libmopac.a i am using the following command to configure ./configure --disable-float --without-qmmm-mopac CPPFLAGS=-DUSE_MOPAC LIBS=-lmopac LDFLAGS=-L/usr/local/lib if i use --with-qmmm-mopac i end in make error (compilation error) also how to check how to check the link of mdrun aganist libmopac.a is there is any command for this? i am expecting your precious reply thanks in advance
--- On Mon, 6/12/10, Gerrit Groenhof <[email protected]> wrote: From: Gerrit Groenhof <[email protected]> Subject: Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar) To: [email protected] Date: Monday, 6 December, 2010, 12:57 PM Please check if your stand-alone mopac binary works properly. Also check if the mdrun binary is linked against the libmopac.a Gerrit > Message: 2 > Date: Mon, 6 Dec 2010 11:55:58 +0530 (IST) > From: vidhya sankar<[email protected]> > Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar) > To: [email protected] > Message-ID:<[email protected]> > Content-Type: text/plain; charset="iso-8859-1" > > 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 > > -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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