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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 3156 by chuckv, Mon Jul 9 21:05:41 2007 UTC vs.
Revision 3161 by chuckv, Thu Jul 12 23:19:16 2007 UTC

# Line 75 | Line 75 | end LennardJonesAtomTypes
75   CH              0.0189          4.68
76   C               0.101745452544  3.35
77   end LennardJonesAtomTypes
78 +
79 + begin SCAtomTypes
80 + // Name  epsilon(eV)      c      m       n      alpha(angstroms)
81 + Ni      0.0073767       84.745  5.0     10.0    3.5157
82 + Cu      0.0057921       84.843  5.0     10.0    3.6030
83 + Rh      0.0024612       305.499 5.0     13.0    3.7984
84 + Pd      0.0032864       148.205 6.0     12.0    3.8813
85 + Ag      0.0039450       96.524  6.0     11.0    4.0691
86 + Ir      0.0037674       224.815 6.0     13.0    3.8344  
87 + Pt      0.0097894       71.336  7.0     11.0    3.9163
88 + Au      0.0078052       53.581  8.0     11.0    4.0651
89 + end SCAtomTypes
90 +
91 +
92 + // Metal non-metal interactions.
93 + // Format: Metal Atom Type, Non-Metal Atom Type, Interaction Type, Interaction Parameters
94 + // Where interaction type can be: MAW, LennardJones or ShiftedMorse or RepulsiveMorse
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
101 +
102 + //LennardJones
103 + // sigma epsilon
104  
105 +
106 + //Shifted Morse
107 + // r0 D0 beta0
108 + Au O_SPCE  3.70 0.0424 0.769
109 +
110 + //Repulsive Morse
111 + // r0 D0 beta0
112 + Au H_SPCE -1.00 0.00850 0.769
113 +
114 +
115 + end MetalNonMetalInteractions
116 +
117 +
118   begin ChargeAtomTypes
119   // Name         charge
120   O_TIP3P         -0.834
# Line 261 | Line 300 | begin SCAtomTypes
300  
301   end TorsionTypes
302  
264 – begin SCAtomTypes
265 – // Name  epsilon(eV)      c      m       n      alpha(angstroms)
266 – Ni      0.0073767       84.745  5.0     10.0    3.5157
267 – Cu      0.0057921       84.843  5.0     10.0    3.6030
268 – Rh      0.0024612       305.499 5.0     13.0    3.7984
269 – Pd      0.0032864       148.205 6.0     12.0    3.8813
270 – Ag      0.0039450       96.524  6.0     11.0    4.0691
271 – Ir      0.0037674       224.815 6.0     13.0    3.8344  
272 – Pt      0.0097894       71.336  7.0     11.0    3.9163
273 – Au      0.0078052       53.581  8.0     11.0    4.0651
274 – end SCAtomTypes
303  

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