[gmx-users] reg grompp error for QM/MM setup

vidhya sankar scvsankar_agr at yahoo.com
Wed Sep 15 07:36:50 CEST 2010

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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