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
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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
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