[gmx-users] how to generate a *.mdp file?
Maria Sabaye Moghaddam
msabaye at gibbs.med.utoronto.ca
Mon Sep 13 15:21:30 CEST 2004
Thanks a lot Anton. For some reason *itp files
were not there. I re-ran pdb2gmx, and now it
Quoting Anton Feenstra <feenstra at few.vu.nl>:
> Maria Sabaye Moghaddam wrote:
> > Hello;
> > I am very new with gromacs. I am at the initial stages of
> > a trihelix in water simulation going. I have generated the *.gro and
> > *.top files, but I don't know how to generate an *.mdp file. I
> > one from the "Getting Started" section, but I am getting error
> > like:
> > filename_A.itp : No such file or directory
> > filename_B.itp : " " " " "
> This probably has nothing to do with your choice of mdp options. Your
> file refers to (several) .itp file(s), which apparently cannot be
> You mention that you generated your .top file, I assume that was using
> pdb2gmx. pdb2gmx should have generated the corresponding .itp files in
> addition to the .top file. Maybe you missed them when copying/moving
> to a different place?
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