[gmx-users] new molecule rtp and itp files?
spoel at xray.bmc.uu.se
Mon Jan 12 21:34:01 CET 2004
On Mon, 2004-01-12 at 20:39, Milton Taidi Sonoda wrote:
> I'm new on GROMACS and I guess I have a very simple question.
> If I had to deal with am non-aminoacid new molecule with different
> forcefield parameters absent in the ffxxxbon.itp and ffxxxnb.itp files,
> do I had to put the new molecule structure in the ffxxx.rtp and
> in the same time construct a newmolecule.itp file to include in the
> topology file?
One of those is enough. If you have a new molecule, an itp file is
easier. Use prodrg for that. For a protein building block you need to
make an rtp entry.
> Thank's in advance
> Milton Taidi Sonoda
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David van der Spoel, PhD, Assist. 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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