Babel] Python: Getting atomic forces after a FF optimization
I’m writing a Python script to screen a bunch of molecules, and for part of
that I would like to read in and optimize a geometry using OpenBabel’s
ForceField methods subjected to a couple constraints. I would like to obtain
the resulting
> I’m writing a Python script to screen a bunch of molecules, and for part of
> that I would like to read in and optimize a geometry using OpenBabel’s
> ForceField methods subjected to a couple constraints. I would like to obtain
> the resulting forces for each atom from the optimization to use
Untested, but try "mol.GetData(ob.ConformerData)". I note that the value of
ConformerData is 4 not 1.
- Noel
On Tue, 4 Feb 2020 at 00:10, Shiring, Stephen B wrote:
> Hi all,
>
>
>
> I’m writing a Python script to screen a bunch of molecules, and for part
> of that I would like to read in and
Hi all,
I’m writing a Python script to screen a bunch of molecules, and for part of
that I would like to read in and optimize a geometry using OpenBabel’s
ForceField methods subjected to a couple constraints. I would like to obtain
the resulting forces for each atom from the optimization to
