Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite/data/OpenBabel/mmff94.ff @ 3:ff6df146c0d5

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Uploaded
author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
parents bac3c274238f
children
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bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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1 #
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
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2 # MMFF94 paremeter files
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3 #
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4
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5 # atom properties
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6 prop mmffprop.par
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7 # fallback defs
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8 def mmffdef.par
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9 # bond stretching parameters
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10 bond mmffbond.par
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11 # angle bending parameters
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12 ang mmffang.par
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13 # empirical rule parameters (bond stretching)
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14 bndk mmffbndk.par
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15 # charge parameters
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16 chg mmffchg.par
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17 # empirical rule parameters (bend-stretch)
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18 dfsb mmffdfsb.par
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19 # out-of-plane parameters
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20 oop mmffoop.par
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21 # partial bond charge increments
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22 pbci mmffpbci.par
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23 # strech-bend parameters
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24 stbn mmffstbn.par
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25 # torsion parameters
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26 tor mmfftor.par
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27 # van der waals parameters
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28 vdw mmffvdw.par