[gmx-users] Change in .gro in grompp

Caleb Carlin calebcarlin at gmail.com
Wed Feb 6 17:35:03 CET 2008

First, thank you to everyone that responded.  The suggestions for viewing
the output of grompp worked.

Grompp was changing the configuration file because of the order of the
molecules in the .top file.  The initial .gro file listed the silicon first
and the water second, while the .top listed them the other way around.
Reversing these in the [molecules] section resolved the issue.  The ordering
in the itp file may have affected this as well.

The symptoms were a reordering of atoms in the .gro file and the following
error in the grompp output:

Warning: atom names in topol.top and Config.GRO don't
> match (O - SI)

Thank you again for your help.

Caleb Carlin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080206/cb0ad467/attachment.html>

More information about the gromacs.org_gmx-users mailing list