[gmx-users] using CHARMM force field for organic molecule

Justin Lemkul jalemkul at vt.edu
Mon Apr 22 13:43:45 CEST 2013

On 4/22/13 7:38 AM, aixintiankong wrote:
> Dear ,
>       I want to use charmm force field to simulate the protein and ligand system. The protein can selcet charmm27 in gromacs, but i don't konw how to get the charmm force field for the ligand. could tell me a simple way to get the to Topology file for the organic molecule .

There are several options, all external to Gromacs:




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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