Re: [gmx-users] Topology for a new ligand

On 12/08/2011 1:48 AM, Kavyashree M wrote: Dear users, I was mentioning about OPLSAA force field for ATP and other small molecule. I just wanted to know the procedure to be followed and some guidance from people who have created topologies for such molecules manually. I am going through chapter

Re: [gmx-users] Topology for a new ligand

Kavyashree M wrote: Dear users, I was mentioning about OPLSAA force field for ATP and other small molecule. I just wanted to know the procedure to be followed and some guidance from people who have created topologies for such molecules manually. I am going through chapter 5 of the manual. But

Re: [gmx-users] Topology for a new ligand

Dear users, I was mentioning about OPLSAA force field for ATP and other small molecule. I just wanted to know the procedure to be followed and some guidance from people who have created topologies for such molecules manually. I am going through chapter 5 of the manual. But wanted some useful sugg

Re: [gmx-users] Topology for a new ligand

Kavyashree M wrote: Dear gromacs users, I wanted to know the steps to be followed in order to generate a topology for a new ligand. I went through the mailing list and http://www.gromacs.org/Documentation/How-tos/Parameterization but was not clear. All force fields are different, and since

[gmx-users] Topology for a new ligand

Dear gromacs users, I wanted to know the steps to be followed in order to generate a topology for a new ligand. I went through the mailing list and http://www.gromacs.org/Documentation/How-tos/Parameterization but was not clear. Awaiting your suggestions Thanking you With regards M. Kavyashree -