Hi Nicolas,
Thanks for the suggestion but I failed to mention I am using Python.
Thanks
> From: nicolas.cheron.bou...@gmail.com
> Date: Thu, 1 May 2014 11:21:44 -0400
> Subject: Re: [Open Babel] Get atom force field types
> To: helstr...@hotmail.com
> CC: openbabel-discuss@lists.sourceforge.net
>
> Hi,
>
> Did you try something such as:
>
> OpenBabel::OBMol obMol; // Then load your molecule in obMol
> OpenBabel::OBAtom *atom;
> for (unsigned int i=1; i<=obMol.NumAtoms() ; i++ ) {
> atom = obMol.GetAtom(i);
> cout << "Atom type: " << atom->GetType() << endl;
> }
>
> Nicolas
>
>
> 2014-05-01 9:46 GMT-04:00 John Doe <helstr...@hotmail.com>:
> > Hi Users,
> >
> > If I use one of the preloaded force fields, I'm guessing openbabel assigns
> > appropriate force field atom types. Is there away to access those atom
> > types? I would like to use openbabel to assign UFF atom types for full MD
> > simulations.
> >
> > Thanks
> >
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