comparison CADDSuite-1.0/data/OpenBabel/mmff94.ff @ 14:55c32b55c2c2

Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
parents
children
comparison
equal deleted inserted replaced
13:cce3667779c2 14:55c32b55c2c2
1 #
2 # MMFF94 paremeter files
3 #
4
5 # atom properties
6 prop mmffprop.par
7 # fallback defs
8 def mmffdef.par
9 # bond stretching parameters
10 bond mmffbond.par
11 # angle bending parameters
12 ang mmffang.par
13 # empirical rule parameters (bond stretching)
14 bndk mmffbndk.par
15 # charge parameters
16 chg mmffchg.par
17 # empirical rule parameters (bend-stretch)
18 dfsb mmffdfsb.par
19 # out-of-plane parameters
20 oop mmffoop.par
21 # partial bond charge increments
22 pbci mmffpbci.par
23 # strech-bend parameters
24 stbn mmffstbn.par
25 # torsion parameters
26 tor mmfftor.par
27 # van der waals parameters
28 vdw mmffvdw.par