Mercurial > repos > greg > gregs_test_repo
diff CADDSuite-1.0.1/data/OpenBabel/mmff94.ff @ 23:389056b8864a
Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
author | greg |
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date | Mon, 14 Nov 2011 17:02:30 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0.1/data/OpenBabel/mmff94.ff Mon Nov 14 17:02:30 2011 -0500 @@ -0,0 +1,28 @@ +# +# MMFF94 paremeter files +# + +# atom properties +prop mmffprop.par +# fallback defs +def mmffdef.par +# bond stretching parameters +bond mmffbond.par +# angle bending parameters +ang mmffang.par +# empirical rule parameters (bond stretching) +bndk mmffbndk.par +# charge parameters +chg mmffchg.par +# empirical rule parameters (bend-stretch) +dfsb mmffdfsb.par +# out-of-plane parameters +oop mmffoop.par +# partial bond charge increments +pbci mmffpbci.par +# strech-bend parameters +stbn mmffstbn.par +# torsion parameters +tor mmfftor.par +# van der waals parameters +vdw mmffvdw.par