Hi everyone, I'll immediately start, so:
I'm trying to calculate the gibbs energy of a molecule, and first found the class OBMol and it's method "GetEnergy()". I'm creating the OBMol object from a SMILES string. However, GetEnergy() allways (well, I tried with a lot molecules) returns 0.0. Then I recognized the OBFieldForce class (example used in the obenergy tool) and I got rather large energy values in kJ/mol for molecules of at most 240 amu. Finally I built in the energy minimizing step (using the pFF->ConjugateGradients(10000)), but only the energy values of small molecules became smaller - the larger molecules stayed at their high positive energies (i.e. > 1e10). So my first question is: what is this energy in a chemical sense - I thought it to be the "heat of formation", oder the free enthalpy or even the gibbs energy!? And why is OBMol->GetEnergy() always 0.0? Thanks in advance, Daniel ------------------------------------------------------------------------------ SOLARIS 10 is the OS for Data Centers - provides features such as DTrace, Predictive Self Healing and Award Winning ZFS. Get Solaris 10 NOW http://p.sf.net/sfu/solaris-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
