Hi Lewis,
The reason why it takes two particle indices as input is that MMFF94
uses rather complex combination rules for the van der Waals term.
In particular, EvdW between two particles /i/ and /j/ is given by the
following equation:
where /R/_/ij/ is the distance between particles /i/
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)
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