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root/group/trunk/OOPSE-3.0/forceFields/DUFF2.frc
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Comparing trunk/OOPSE-3.0/forceFields/DUFF2.frc (file contents):
Revision 1921 by tim, Tue Jan 11 16:23:42 2005 UTC vs.
Revision 2151 by chrisfen, Fri Apr 8 14:41:40 2005 UTC

# Line 44 | Line 44 | Kr             83.80          
44   Cl              35.4527        
45   Ar              39.948          
46   Br              79.904          
47 < Kr              83.80          
47 > Kr              83.80  
48 > Cl-             35.4527
49 > Na+             22.9898
50 > Na              22.9898
51   end AtomTypes
52  
53   begin DirectionalAtomTypes
# Line 89 | Line 92 | Kr       0.32590340268         3.83                  
92   Cl        0.344781953445        3.35
93   Ar        0.238068461226        3.41
94   Br        0.511111921764        3.54
95 < Kr        0.32590340268         3.83                  
95 > Kr        0.32590340268         3.83
96 > Cl-       0.1180                4.41724
97 > Na+       0.002772              3.330445                      
98 > Na        0.002772              3.330445                      
99   end LennardJonesAtomTypes
100  
101 < begin ElectrostaticAtomTypes
102 < //only support up tp quadrupole.
103 < //Below are possible format
104 < //name 0 charge
105 < //name 1 charge dipole [phi, theta, psi]
106 < //name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi]
107 < //note: [phi, theta, psi] is optional, by default, they are [0, 0, 0]
108 < SSD_E           1       0.0     2.42
109 < SSD_RF          1       0.0     2.48
110 < SSD             1       0.0     2.35
111 < SSD1            1       0.0     2.35
112 < O_TIP3P         0       -0.834
113 < O_SPCE          0       -0.8476
114 < O_SPC           0       -0.82
115 < H_TIP3P         0       0.417
110 < H_TIP4P         0       0.520
111 < H_TIP5P         0       0.241
112 < H_SPCE          0       0.4238
113 < H_SPC           0       0.42
114 < EP_TIP4P        0       -1.040
115 < EP_TIP5P        0       -0.241
116 < end ElectrostaticAtomTypes
101 > begin ChargeAtomTypes
102 > // Name charge
103 > O_TIP3P  -0.834
104 > O_SPCE   -0.8476
105 > O_SPC    -0.82
106 > H_TIP3P   0.417
107 > H_TIP4P   0.520
108 > H_TIP5P   0.241
109 > H_SPCE    0.4238
110 > H_SPC     0.42
111 > EP_TIP4P -1.040
112 > EP_TIP5P -0.241
113 > Cl-      -1.0
114 > Na+       1.0
115 > end ChargeAtomTypes
116  
117 + begin MultipoleAtomTypes
118 + // OOPSE currently only supports charge-charge, charge-dipole,
119 + // dipole-dipole, and charge-quadrupole interactions.
120 + // Dipoles may be either traditional point-dipoles or split-dipoles.
121 + // possible formats for a multipolar atom type are:
122 + //
123 + // Point-dipoles:
124 + // name d phi theta psi dipole_moment
125 + //
126 + // Split-dipoles:
127 + // name s phi theta psi dipole_moment splitdipole_distance
128 + //
129 + // Point-Quadrupoles:
130 + // name q phi theta psi Qxx Qyy Qzz
131 + //
132 + // Atoms with both dipole and quadrupole moments:
133 + // name dq phi theta psi dipole_moment Qxx Qyy Qzz
134 + //
135 + // Atoms with both split dipoles and quadrupole moments:
136 + // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
137 + //
138 + // Euler angles are given in zxz convention in units of degrees.
139 + //
140 + // Charges are given in units of electrons.
141 + //
142 + // Dipoles are given in units of Debyes.
143 + //
144 + // Split dipole distances are given in units of Angstroms.
145 + //  
146 + // Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an
147 + //                                                           esu centi-barn)
148 + //
149 + SSD_E   dq       0.0     0.0     0.0     2.42  -1.682  1.762  -0.08
150 + SSD_RF  dq       0.0     0.0     0.0     2.48  -1.682  1.762  -0.08
151 + SSD     dq       0.0     0.0     0.0     2.35  -1.682  1.762  -0.08
152 + SSD1    dq       0.0     0.0     0.0     2.35  -1.682  1.762  -0.08
153 + //HDP     s       0.0     0.0     0.0     20.6    4.63
154 + end MultipoleAtomTypes
155 +
156   begin StickyAtomTypes
157   //name w0       v0 (kcal/mol)   v0p     rl (Ang)  ru    rlp     rup
158   SSD_E   0.07715 3.90            3.90    2.40      3.80  2.75    3.35

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