On 12/26/2012 12:39 PM, Peter C. Lai wrote:
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...
THX for comments. It works now and I get a folder called cgenff-2b7.ff
like what we seen in the share/top folder for other FF.
that's too complicated to real use. Initially, I thought that the
output for the ligand should be a single .itp file like what we found in
Swissparam.
Probably one can consider improve this script. As far as I know the
CGenFF website can export full parameters for the ligand even it is
already exist in CGenFF off line files. In this cases, the output file
fro CGenFF website is independent from the offline FF and it already has
complete necessary information for paramters and topology). Probably one
can consider improve this script and export the output file as a single
.itp file.
best
Albert
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