[gmx-users] How to get ligand top file for oplsaa?

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Jul 3 06:06:47 CEST 2007

Hi Rui Li,

See http://wiki.gromacs.org/index.php/Parameterization


On 7/3/07, Rui Li <moonfine at mail.sdu.edu.cn> wrote:
> Dear all,
> I have a ligand molecule, and I want to get its opls all-atom force field topology
> file. How can I get it?
> I don't know how to establish the atom types and the charge of the ligand.
> Any reply will be appreciated.
> sincerely
> Rui Li
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
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