> Would you mind telling me as to how to check for Lennard-Jones parameters specifically for Hydrogens?
1. List the atom types in the ligand, using either 'desc LIG' in leap,
or look directly at the lib file.
2. See if any (h's most likely) don't appear in the other ligands.
3. Report any such cases here, optionally figure out which ff file
defines the gaff atom types, and see what 'R*, epsilon' are for
that/those type(s).
Bill
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Received on Thu Feb 21 2019 - 22:00:02 PST
