[gmx-users] charges

[Luciane Vieira de Mello]

Hello,

I want to run a MD for a protein and its ligand. However, the ligand
topology is not available on gromacs.
 So, I would like to know the easiest way to calculate atomic charges for
small molecules?

thanks


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|                  Dra. Luciane Vieira de Mello Rigden                    |
| e-mail: mello at cenargen.embrapa.br                                       |
| Embrapa Recursos Geneticos e Biotecnologia                              |
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