diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py index d0535d377e..6d867673f9 100644 --- a/tools/tinker/tinker2lmp.py +++ b/tools/tinker/tinker2lmp.py @@ -600,6 +600,10 @@ for atom2 in id: # additional loop over bonds of atom3 # avoid double counting the reverse dihedral by use of ddict dictionary +# NOTE: could just avoid double count by "if atom1 < atom4" as in bond, angle ? +# gives different list, but is it still identical ? +# would have to check 2 data files, write comparison Py script + id = xyz.id type = xyz.type bonds = xyz.bonds