NWCHEM fragment file questions


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The meaning of these integers is as follows:

1: planar atom, e.g. C and N in a peptide bond
5: planar atom in a 5-membered ring
6: planar atom in a 6-membered ring
11: planar atom at junction of 5- and 6-membered rings
12: planar atom at junction of two 6-membered rings
0: anything else

These identifications are used to determine which out-of-plane torsions to define.