[gmx-users] charges

[Daan Virtual]

Hello Lucy

Have you tried the PRODRG server at
http://davapc1.bioch.dundee.ac.uk ?

cheers

Daan

On Fri, 18 Oct 2002, Luciane Vieira de Mello wrote:

>
> 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
>
>
> +-------------------------------------------------------------------------+
> |                  Dra. Luciane Vieira de Mello Rigden                    |
> | e-mail: mello at cenargen.embrapa.br                                       |
> | Embrapa Recursos Geneticos e Biotecnologia                              |
> | Parque Estacao Biologica           |  http://www.cenargen.embrapa.br    |
> | PqEB - Final - Av. W3 Norte        |  Phone:  +55 (61)448-4741          |
> | 70770-900, Brasilia-D.F.-BRAZIL    |  Fax:    +55 (61)340-3658          |
> +-------------------------------------------------------------------------+
>
>
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>


##############################################################################

Dr. Daan van Aalten                    Wellcome Trust CDA Fellow
Wellcome Trust Biocentre, Dow Street   TEL: ++ 44 1382 344979
Div. of Biol.Chem. & Mol.Microbiology  FAX: ++ 44 1382 345764
School of Life Sciences                E-mail: dava at davapc1.bioch.dundee.ac.uk
Univ. of Dundee, Dundee DD1 5EH, UK    WWW: http://davapc1.bioch.dundee.ac.uk

        O     C           O     C         Visit the PRODRG server to take
        "     |           "     |         the stress out of your topologies!
  N--c--C--N--C--C--N--C--C--N--C--C--O
     |           "     |           "      http://davapc1.bioch.dundee.ac.uk/
     C-C-O       O   C-C-C         O             programs/prodrg/prodrg.html
       "
       O