[gmx-users] RE: no coordinates in .top file
David van der Spoel
spoel at xray.bmc.uu.se
Tue Oct 10 16:59:26 CEST 2006
Owen, Michael wrote:
> Fellow gmx users,
>
> thanks for the suggestion, however, applying -v to grompp did not yield
> any additional information. Shouldn't grompp read the number of
> coordinates from the list of atoms in the [ atoms ] section? Could
> something be wrong with my .itp file? Could it be that my .top and .itp
> files are in my working directory instead of the Gromacs "share" directory?
>
no, the problem is most likely in your topology.
post the output from grompp -v if you can not find the answer yourself.
--
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
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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