Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison 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 |
| parents | |
| children |
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| -1:000000000000 | 0:bac3c274238f |
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| 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 mmffs_oop.par | |
| 21 # partial bond charge increments | |
| 22 pbci mmffpbci.par | |
| 23 # strech-bend parameters | |
| 24 stbn mmffstbn.par | |
| 25 # torsion parameters | |
| 26 tor mmffs_tor.par | |
| 27 # van der waals parameters | |
| 28 vdw mmffvdw.par |