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comparison CADDSuite-1.0.1/data/OpenBabel/mmff94.ff @ 28:05d77a8faef7

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Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_MacOS_10.6.tar.gz
author greg
date Tue, 15 Nov 2011 14:55:48 -0500
parents 389056b8864a
children
comparison
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27:62907227cf72 28:05d77a8faef7
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