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root/OpenMD/branches/development/forceFields/MnM.frc
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Comparing trunk/forceFields/MnM.frc (file contents):
Revision 1259 by chuckv, Mon Jun 16 19:53:53 2008 UTC vs.
Revision 1273 by chuckv, Tue Jul 1 18:30:17 2008 UTC

# Line 149 | Line 149 | Au CH2 LennardJones 3.54 0.1749
149   // sigma epsilon
150   Au CH3 LennardJones 3.54 0.2146
151   Au CH2 LennardJones 3.54 0.1749
152 + //Au SH   LennardJones   4.45 9.180
153   Au S   LennardJones   4.45 9.180
154  
155   //Shifted Morse
# Line 428 | Line 429 | CH2     CH2     CH2     SH      Trappe    0.10507    -
429   //From Lubna et al.JPCB 109, 24100 (2005)
430   CH3     CH2     CH2     SH      Trappe    0.10507    -0.10342   0.036680  0.60874    
431   CH2     CH2     CH2     SH      Trappe    0.10507    -0.10342   0.036680  0.60874
432 + // Thiol attached to a metal surface.
433 + CH3     CH2     CH2     S       Trappe    0.10507    -0.10342   0.036680  0.60874    
434 + CH2     CH2     CH2     S       Trappe    0.10507    -0.10342   0.036680  0.60874
435   CH3     CH2     S       CH2     Trappe    0.0         0.73041  -0.53685   1.1557
436   CH2     CH2     S       CH2     Trappe    0.0         0.73041  -0.53685   1.1557
437   CH      CH2     S       CH2     Trappe    0.0         0.73041  -0.53685   1.1557

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