Re: [Open Babel] Get atom force field types

On 05/01/2014 11:18 AM, John Doe wrote: > Hi Nicolas, > > Thanks for the suggestion but I failed to mention I am using Python. pybel molecule: for a in molecule.atoms : print a.OBAtom.GetType() Element: et = openbabel.OBElementTable() elt = et.GetSymbol( a.OBAtom.GetAtomicNum() ) NOTE: elt.

Re: [Open Babel] Get atom force field types

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

Re: [Open Babel] Get atom force field types

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 2014-05-0

[Open Babel] Get atom force field types

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 -