On 4/22/13 8:32 AM, Dr. Vitaly Chaban wrote:
"a simple way" is x2top
Using g_x2top implies that the charges and atom types that are to be assigned
are already known. If the compound is not parameterized already, g_x2top is
fairly useless in this case.
-Justin
On Mon, Apr 22, 2013 at 1:38 PM, aixintiankong <[email protected]>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 .
thank you !
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========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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