[gmx-users] A problem with grompp

David van der Spoel spoel at xray.bmc.uu.se
Fri Dec 15 18:22:31 CET 2006

Александр Журавлев wrote:
> A problem with Gromacs-3.3: When I try ty run grompp using a.gro and a.top files, system says that number of coordinates in a.gro, 440, does not match number of coordinates in a.top, 0. That's strange because the both files were converted by pdb2gmx from one: a.pdb. Maybe it's necessary to specify number of atoms somewhere in a.top file?    
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please check the output from pdb2gmx again, and also the top file. There 
is most likely an error there.

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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