Hi,
for each PDB file run:
phenix.pdb_interpretation model_1.pdb ligand.cif
phenix.pdb_interpretation model_2.pdb ligand.cif
...
phenix.pdb_interpretation model_N.pdb ligand.cif
and it will result in a buch of output files
model_1.pdb.geo
model_2.pdb.geo
...
model_N.pdb.geo
where each *.geo fil
Or eLBOW with a Python script. I can provide a start if you desire.
On Thu, Dec 2, 2010 at 9:29 AM, Bryan Lepore wrote:
> On Thu, Dec 2, 2010 at 12:17 PM, wrote:
>> get values for chosen torsion angles of ligand ...
>
> moleman with a script.
>
> -Bryan
>
--
Nigel W. Moriarty
Building 64R02
On Thu, Dec 2, 2010 at 12:17 PM, wrote:
> get values for chosen torsion angles of ligand ...
moleman with a script.
-Bryan
Dear All,
I have set of pdb files (few hundred), which contain the same ligand. I
would like to get values for chosen torsion angles of ligand. I know I can
do it manually (what would be painful and time consuming) but maybe someone
does know smarter and more automated way of doing it? I would
