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
>
> ------------------------------------------------------------------------------
> "Accelerate Dev Cycles with Automated Cross-Browser Testing - For FREE
> Instantly run your Selenium tests across 300+ browser/OS combos. Get
> unparalleled scalability from the best Selenium testing platform available.
> Simple to use. Nothing to install. Get started now for free."
> http://p.sf.net/sfu/SauceLabs
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
------------------------------------------------------------------------------
"Accelerate Dev Cycles with Automated Cross-Browser Testing - For FREE
Instantly run your Selenium tests across 300+ browser/OS combos. Get
unparalleled scalability from the best Selenium testing platform available.
Simple to use. Nothing to install. Get started now for free."
http://p.sf.net/sfu/SauceLabs
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
