Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.5/data/OpenBabel/mmff94s.ff @ 15:ac342506cd4e draft
CADDSuite version 1.5
author | Marcel Schumann <schumann.marcel@gmail.com> |
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date | Tue, 24 Jul 2012 11:08:49 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/OpenBabel/mmff94s.ff Tue Jul 24 11:08:49 2012 -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