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root/group/trunk/OOPSE-4/forceFields/MnM.frc
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Comparing trunk/OOPSE-4/forceFields/MnM.frc (file contents):
Revision 3161 by chuckv, Thu Jul 12 23:19:16 2007 UTC vs.
Revision 3356 by chuckv, Mon Mar 3 17:14:37 2008 UTC

# Line 95 | Line 95 | begin MetalNonMetalInteractions
95   begin MetalNonMetalInteractions
96  
97   //MAW (Metal Angular Water section)
98 < // r0, D0 beta0 betaH gamma alpha
99 < Cu   SSD  MAW  2.5525 1.9850 1.1680  1.0500 0.2234 1.1250
100 < Au   SSD  MAW  2.8170 1.7850 1.2680  1.2500 0.2050 1.0250
98 > // r_e, D_e beta alpha
99 > Cu   SSD_E  MAW  2.5525 1.9850 1.1680  1.1250
100 > //Au   SSD_E  MAW  2.8170 1.7850 1.2680  1.2500 0.2050 0.0
101 > Au   SSD_E  MAW  2.7510 2.95   1.101  0.750000
102  
103   //LennardJones
104   // sigma epsilon
# Line 105 | Line 106 | Au O_SPCE  3.70 0.0424 0.769
106  
107   //Shifted Morse
108   // r0 D0 beta0
109 < Au O_SPCE  3.70 0.0424 0.769
109 > Au      O_SPCE  ShiftedMorse    3.70 0.0424 0.769
110  
111   //Repulsive Morse
112   // r0 D0 beta0
113 < Au H_SPCE -1.00 0.00850 0.769
113 > Au      H_SPCE  RepulsiveMorse  -1.00 0.00850 0.769
114  
115  
116   end MetalNonMetalInteractions

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