[gmx-users] about PRODRG

[Lucio Ricardo Montero Valenzuela]

Try specifying manually the hybridization of the heavy atoms and the
protonation.
Best regards.

Lucio Montero.
Laboratorio del Dr. Federico Sánchez
Ext. 27666
Departamento de Biología Molecular de Plantas
Instituto de Biotecnología, UNAM
Cuernavaca, Morelos, 62210
El mar, 25-05-2010 a las 16:11 +0800, fancy2012 escribió:
> Dear GMX users,
>  When I prepare the topology file of one small molecule using PRODRG,
> I find that the generated topology file is for another molecule. The
> only difference between the two molecules is that the latter one has
> one more double bond. How should I deal with such problems? Thanks
> very much!
>  
> All the best,
> qinghua
>  
> -- 
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