> 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(1)), but only the energy values of small
> m
People from various branches of chemistry have contributed to
OpenBabel and the terms they use are not always compatible.
If you were expecting numbers like Enthalpy of Formation of methane at
300K to be about -74.8 kJ/mol, and wanting to estimate that for any
molecule (or even handle it), I am
On 14 February 2010 19:10, Daniel Hoegerl wrote:
> 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()
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.
Th
