On Fri, Dec 02, 2011, Thomas Evangelidis wrote:
> I have my ligand coordinates in a .pdb file. What would be the easiest way
> to find out the charge groups (a.k.a. atom groups) of a ligand defined by
> GAFF?
Use the antechamber program, with the pdb file as input and a mol2 file as
output. However, neither Amber nor GAFF have anything called a charge group
or and atom group, so this may not be what you are looking for(?).
...dac
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Received on Fri Dec 02 2011 - 08:30:03 PST
