[gmx-users] genion

[K.A. Feenstra]

Bert de Groot wrote:
> 
> I've had this problem too with ffgmx2. A workaround that I accidentally
> found was to *delete* the K (first entry) from ions.itp in
> /wherever/gmx/share/top. After that the sodiums worked. Notice that
> this is not a real solution. Maybe any of the developers has an idea?

Dallas Warren wrote:
> 
> I found this problem as well with sodium.  The problem appeared to stem
> from having an "incorrect" order in the .top file.  I changed the position
> of the Na at the bottom and the error message went away. HTH.

That sounds as if there is another entry which is faulty, causing the
parsing of the file to go wrong somewhere, but looking at the file
doesn't tell me anything... Has any of you tried getting more (parsing)
info from grompp? E.g. looking at processed.top (with -pp) or grompp.log 
(with -debug, note that this slows down grompp *a*lot*).


-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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