[gmx-users] reg grompp error in QM/MM of mopac gromacs

Mark Abraham mark.abraham at anu.edu.au
Wed Sep 15 08:53:58 CEST 2010

----- Original Message -----
From: vidhya sankar <scvsankar_agr at yahoo.com>
Date: Wednesday, September 15, 2010 16:22
Subject: [gmx-users] reg grompp error in QM/MM of mopac  gromacs
To: gmx-users at 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.


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