syang at physics.ucsd.edu
Wed Aug 18 20:05:01 CEST 2004
Thank you for the explanation.
But I still have some questions.
First, how can I make sure that I used this pdb2gmx-generated posre.itp in
simualtion? I checked *.tpr and I can't tell.
Second, should I use "define = -DPOSRE" explicitly in the *.mdp file or
put it into
the share libarry or should I put it in the same directory with the *.top
file which will be called by grompp?
> Check chapter 5.
> itp files must eb included in the topology, as in the C-programming
> language. posre.itp is generated by pdb2gmx if you process a protein
> with it.
> > Thanks,
> > -Sichun
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