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

Justin Lemkul jalemkul at vt.edu
Mon Apr 22 15:56:10 CEST 2013

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.


> On Mon, Apr 22, 2013 at 1:38 PM, aixintiankong <aixintiankong at 126.com>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


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