[gmx-users] posre.itp

David spoel at xray.bmc.uu.se
Wed Aug 18 08:14:43 CEST 2004

On Wed, 2004-08-18 at 02:16, Sichun Yang wrote:
> I have a naive question about this file.
> Since it is not in ./share/top directory,
> should I copy this file to the directory? 
> In anther word, how can I use it since it is in the .top file?
> I'm also confused about these *.itp files, are they called automatically?
> How can I double-check that I am using the correct *.itp?
> Im kind of lost; any simple and stright-forward explanation is welcome.
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 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list