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

2013-04-22 Thread Justin Lemkul
On 4/22/13 9:50 AM, Albert wrote: On 04/22/2013 01:43 PM, Justin Lemkul wrote: There are several options, all external to Gromacs: https://www.paramchem.org/ http://www.swissparam.ch/ -Justin did paramchem support gromacs? As far as I know it only export in CHARMM format. If you ha

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

2013-04-22 Thread Justin Lemkul
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

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

2013-04-22 Thread Albert
On 04/22/2013 01:43 PM, Justin Lemkul wrote: There are several options, all external to Gromacs: https://www.paramchem.org/ http://www.swissparam.ch/ -Justin did paramchem support gromacs? As far as I know it only export in CHARMM format. Albert -- gmx-users mailing listgmx-users

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

2013-04-22 Thread Dr. Vitaly Chaban
"a simple way" is x2top Dr. Vitaly Chaban On Mon, Apr 22, 2013 at 1:38 PM, 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

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

2013-04-22 Thread Justin Lemkul
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 f

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

2013-04-22 Thread aixintiankong
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 !