Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.1/data/OpenBabel/mmff94s.ff @ 6:decca54699e3
Uploaded Version 1.1
author | marcel |
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date | Thu, 12 Jan 2012 11:07:03 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.1/data/OpenBabel/mmff94s.ff Thu Jan 12 11:07:03 2012 -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 mmffs_oop.par +# partial bond charge increments +pbci mmffpbci.par +# strech-bend parameters +stbn mmffstbn.par +# torsion parameters +tor mmffs_tor.par +# van der waals parameters +vdw mmffvdw.par