It should come with two files. A .prm file, which contains the actual forcefield parameters that you use the script to convert to bonded and nonbonded .itp and atomtypes.atp The .rtf file is the charmm equivalent of our .rtp file: it contains some premade residue topologies with charge and connectivity information. I don't know if there are scripts to convert this or not, but it's easy enough to get what you need by hand especially since if your ligand isn't in there, you'll have to create the .rtp entry on your own or get them from paramchem anyway...
On 2012-12-26 12:29:29PM +0100, Albert wrote: > On 12/26/2012 12:18 PM, Peter C. Lai wrote: > > You don't. CGenFF is a forcefield, like CHARMM36. You install it, add rtp > > entries then use pdb2gmx to generate a ligand's topology .itp file.... > > THX > but the problem is how to use this script? I've already download the > latest CGenFF file from CHARMM FF website....It is a folder..... > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
