Hi all,
Can anyone please help explain what values are returned
by GetMMFFVdWParams? It takes two indices as input, so is it an interaction
term between the two? Or is it the well depth and minimum (i.e. epsilon and
R)?
Example:
In:
m = Chem.MolFromSmiles('C1CCC1OC')
m2=Chem.AddHs(m)
AllChem.EmbedMolecule(m2)
AllChem.MMFFOptimizeMolecule(m2)
pyMP = AllChem.MMFFGetMoleculeProperties(m2)
pyFF = AllChem.MMFFGetMoleculeForceField(m2, pyMP)
pyMP.GetMMFFVdWParams(0,1)
Out:
(3.9377389919289634,
0.06779699304291371,
3.9377389919289634,
0.06779699304291371)
The code at
https://github.com/rdkit/rdkit/blob/master/Code/ForceField/Wrap/ForceField.cpp
says it returns R_ij_starUnscaled, epsilonUnscaled, R_ij_star, and epsilon,
but Im unclear on what the scaling is or why two indices are needed.
Thanks!
lewis
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