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
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
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
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: