[gmx-users] Error prb
feenstra at chem.vu.nl
Tue Aug 12 09:02:04 CEST 2003
Xavier Periole wrote:
> That is a simple one: the number of atoms defined in your topology
> file (topol.top) is different from the number of atoms that are your
> conf.gro. You have 14 atoms extra in the conf.gro that are not in the
> topology file. Check the missing atoms and include them in the
> topology file.
Yes, this is probably due to using genion. It has replacesd 7 waters with
7 Cl-, which leaves you 14 atoms short. Subtract 7 waters from the 'SOL'
line in your .top file, and add a line for 7 Cl-.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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