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
--- /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