[gmx-users] posre.itp

[Sichun Yang]

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
the
simualtion? I checked *.tpr and I can't tell.

Second, should I use "define = -DPOSRE" explicitly in the *.mdp file or
should I
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?

Thanks,
-Sichun
 

> > 
> 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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> -- 
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,  	75124 Uppsala, Sweden
> phone:	46 18 471 4205		fax: 46 18 511 755
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