From 60b7da84dbf95e54a332f0ca9b4f0dbdaa3c3950 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 4 Mar 2022 13:56:55 -0700 Subject: [PATCH] add comment of something to check --- tools/tinker/tinker2lmp.py | 4 ++++ 1 file changed, 4 insertions(+) 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