Mercurial > repos > marcel > caddsuite_linux_x86_64

diff CADDSuite-1.5/data/OpenBabel/mmff94s.ff @ 15:ac342506cd4e draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
parents
children
line wrap: on
line diff
--- /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