Ok thank´s
So if i want to measure how much E i need to brake electron´s binding to
atoms i should look for programs that are more specialist in E reaction?
Or calculate effect´s of coating anode and cathode whit different
nano-material in electrolysis or in PEM?
If someone do similar researc
> Starting from a pybel.Atom, it seems I have to do
> a.OBAtom.GetResidue().IsHetAtom(a.OBAtom)
Yes, it seems like it's asking for a shortcut. If you're willing to go through
Git, I'm about to push a new method to atom.h which will then propagate through
the SWIG bindings to Python.
bool
I think it would help significantly if you shared the PDB file you're trying to
use and what format you're trying to export to (.. I guess lpmdat for LAMMPS?)
It's very hard to know what atoms, dihedrals or atoms may be missing for you
(or why) without the actual data.
Thanks very much,
-Geoff
Most of these programs are already in the obabel program.
I don't think your example with obgen ever worked. It assumes that the file
format used for input should be the same as the output, and of course SMILES
doesn't support 3D.
Try:
http://open-babel.readthedocs.org/en/latest/Command-line_to
