[gmx-users] genion

[Anton Feenstra]

David wrote:
> 
> On Thu, 2002-06-27 at 12:37, Dmitry Kovalsky wrote:
> lect a group: 15
> > Fatal error: The solvent group is not continuous: index[3]=9381, index[4]=9364
> > -----------------
> > What  does this mean?
> That your 7 water molecules do not have continuous numbers. This is
> probably a requirement due to some simplisitc algorithm (most likely
> written by me). You have to renumber your molecules (i.e. put those 7
> all at the end of the water in the gro file and remake your index file.

If it is only 7 positions you want to consider, you can also do it
manually: replace a water by ion (7 times), run EM (7 times) and
compare energies...

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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