[gmx-users] Fatal error:Max#atoms in a charge group:38>32

[Anton Feenstra]

acorrea at unisa.it wrote:
[...]
> My molecules do not contein part of them with net charge of null charge.

It is not strictly necessary to have zero or integer charges for charge
groups. Instead, you can take approximate 'dipolar' groups (like a C=O)
with a small total charge to be chargegroups, as well as idividual atoms
that have only small charges themselves. You should aim to have charge
groups of 3 or 4 atoms maximum (and preferably 1, 2 or 3 atoms).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
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