[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4)
David van der Spoel
spoel at xray.bmc.uu.se
Tue Aug 28 10:40:50 CEST 2007
fulya caglar wrote:
> Hi Mark,
> Two months ago I send a mail to Gromacs user to leran how I generate the
> .itp file and Tsjerk told me that I should use pdb2gmx.So I used
> it!Could you tell me how can I prepare
> .itp file,please?My time is running out and my supervisor wait for some
> results from me!!
> Thanks very much!!!
you have a force field inconsistency. note that prodrg generates
topologies for an old force field (ffgmx) that you have to update for
newer ffs like gromos96. there are tips on mailing list and probably
wiki for this.
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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