Re: [Open Babel] Get atom force field types

cout << "Atom type: " << atom->GetType() << endl; > } > > Nicolas > > > 2014-05-01 9:46 GMT-04:00 John Doe : > > Hi Users, > > > > If I use one of the preloaded force fields, I'm guessing openbabel assigns > > appropriate

[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 -

[Open Babel] Assign UFF atom types to mol2 file

Hi Users, I was wondering if it is possible to read in a mol2 file, and output the UFF atom types? I'm not sure what information is needed so if the question is unclear, please let me know. Thanks ---