[gmx-users] opls charge

Jochen Hub jhub at gwdg.de
Mon Feb 13 18:13:46 CET 2006

Rongliang Wu wrote:

>Hello gmx-users,
>       a simple question: is the opls charge for each atoms available in gromacs? since in adding residues to rtp file, we have to add charges for atoms. if not where to find them?

They are listed in ffoplsaanb.itp in your gromacs/share/top folder.

good luck, Jochen

>Rongliang Wu
>State Key Laboratory
>of Polymer Physics and Chemistry
>Center of Molecular Science
>Institute of Chemistry
>Chinese Academy of Sciences
>          wurl04 at iccas.ac.cn
>          2006-02-10
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Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de

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