----- Original Message ----- From: vidhya sankar <scvsankar_...@yahoo.com> Date: Wednesday, September 15, 2010 16:22 Subject: [gmx-users] reg grompp error in QM/MM of mopac gromacs To: gmx-users@gromacs.org
----------------------------------------------------------- | > Dear sir/Madam thanks in Advance > i wanted to do QM/MM for simple peptide .i have > edited my topology files as given in the manual i also include the Link > atom(LA) under [DUMMIES2] secction of my topology .but when i run the > following grompp command > ./grompp_d -f em.mdp -c spep_b4em.gro -p spep.top -o spep_em.tpr > I got the error as follows > Back Off! I just backed up mdout.mdp to ./#mdout.mdp.29# > checking input for internal consistency... > processing topology... > Opening library file /usr/local/gromacs/share/gromacs/top/ffG53a6.itp > Opening library file /usr/local/gromacs/share/gromacs/top/ffG53a6nb.itp > > ------------------------------------------------------- > Program grompp_d, VERSION 4.0.7 > Source code file: topdirs.c, line: 99 > > Fatal error: > Invalid pairs type 0 > ------------------------------------------------------- > the suggestions are highly appericiated Something's wrong with your topology. We can't guess what based on this information. Reread the instructions and check that your modifications to your .top comply. Mark | -----------------------------------------------------------
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