[gmx-users] grompp warnings...
lindahl at stanford.edu
Fri Oct 11 04:21:39 CEST 2002
Eva Stefanekova wrote:
> I am trying to run MD for protein-lipid complex. I included in
> topology file "protein.itp", "ffgmx.itp", "lipid.itp", "dmpc.itp".
> When I run preprocessing
> grompp -f em.mdp -c pro_lip.gro -p pro_lip.top -o pro_lip.tpr -maxwarn
> 1000 grompp gives some warnings like :
> WARNING 1 [file "C:/gromacs/share/top/ffgmx.itp", line 6]:
> Found another defaults entry, will use the last one
> WARNING 2 [file "C:/gromacs/share/top/ffgmxnb.itp", line 3]:
> Overriding atomtype O
> WARNING 3 [file "C:/gromacs/share/top/ffgmxnb.itp", line 4]:
> Overriding atomtype OM
It looks as if you are including the forcefield (ffgmx.itp) multiple
times. You might be including it both in the main top file
and in one or more of the molecule itp files.
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