[gmx-users] how to convert CGenFF into .itp file?
Peter C. Lai
pcl at uab.edu
Wed Dec 26 12:39:27 CET 2012
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....
> 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.....
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