Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/data/OpenBabel/mmff94s.ff @ 0:bac3c274238f
Migrated tool version 0.93 from old tool shed archive to new tool shed repository
| author | marcel |
|---|---|
| date | Tue, 07 Jun 2011 16:43:30 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/OpenBabel/mmff94s.ff Tue Jun 07 16:43:30 2011 -0400 @@ -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