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
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