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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 1956 by tim, Mon Jan 17 22:17:20 2005 UTC vs.
Revision 2161 by chrisfen, Mon Apr 11 20:18:53 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   end AtomTypes
51  
52   begin DirectionalAtomTypes
# Line 89 | Line 91 | Kr       0.32590340268         3.83                  
91   Cl        0.344781953445        3.35
92   Ar        0.238068461226        3.41
93   Br        0.511111921764        3.54
94 < Kr        0.32590340268         3.83                  
94 > Kr        0.32590340268         3.83
95 > Cl-       0.100                 4.445
96 > Na+       0.118                 2.579                
97   end LennardJonesAtomTypes
98  
99 < begin ElectrostaticAtomTypes
100 < //only support up tp quadrupole.
101 < //Below are possible format
102 < //name 0 charge
103 < //name 1 charge dipole [phi, theta, psi]
104 < //name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi]
105 < //note: [phi, theta, psi] is optional, by default, they are [0, 0, 0]
106 < SSD_E           1       0.0     2.42
107 < SSD_RF          1       0.0     2.48
108 < SSD             1       0.0     2.35
109 < SSD1            1       0.0     2.35
110 < O_TIP3P         0       -0.834
111 < O_SPCE          0       -0.8476
112 < O_SPC           0       -0.82
113 < 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 < HEAD            0       20.6
117 < end ElectrostaticAtomTypes
99 > begin ChargeAtomTypes
100 > // Name charge
101 > O_TIP3P  -0.834
102 > O_SPCE   -0.8476
103 > O_SPC    -0.82
104 > H_TIP3P   0.417
105 > H_TIP4P   0.520
106 > H_TIP5P   0.241
107 > H_SPCE    0.4238
108 > H_SPC     0.42
109 > EP_TIP4P -1.040
110 > EP_TIP5P -0.241
111 > Cl-      -1.0
112 > Na+       1.0
113 > end ChargeAtomTypes
114  
115 + begin MultipoleAtomTypes
116 + // OOPSE currently only supports charge-charge, charge-dipole,
117 + // dipole-dipole, and charge-quadrupole interactions.
118 + // Dipoles may be either traditional point-dipoles or split-dipoles.
119 + // possible formats for a multipolar atom type are:
120 + //
121 + // Point-dipoles:
122 + // name d phi theta psi dipole_moment
123 + //
124 + // Split-dipoles:
125 + // name s phi theta psi dipole_moment splitdipole_distance
126 + //
127 + // Point-Quadrupoles:
128 + // name q phi theta psi Qxx Qyy Qzz
129 + //
130 + // Atoms with both dipole and quadrupole moments:
131 + // name dq phi theta psi dipole_moment Qxx Qyy Qzz
132 + //
133 + // Atoms with both split dipoles and quadrupole moments:
134 + // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
135 + //
136 + // Euler angles are given in zxz convention in units of degrees.
137 + //
138 + // Charges are given in units of electrons.
139 + //
140 + // Dipoles are given in units of Debyes.
141 + //
142 + // Split dipole distances are given in units of Angstroms.
143 + //  
144 + // Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an
145 + //                                                           esu centi-barn)
146 + //
147 + SSD_E   dq       0.0     0.0     0.0     2.42  -1.682  1.762  -0.08
148 + SSD_RF  dq       0.0     0.0     0.0     2.48  -1.682  1.762  -0.08
149 + SSD     dq       0.0     0.0     0.0     2.35  -1.682  1.762  -0.08
150 + SSD1    dq       0.0     0.0     0.0     2.35  -1.682  1.762  -0.08
151 + //HDP     s       0.0     0.0     0.0     20.6    4.63
152 + end MultipoleAtomTypes
153 +
154   begin StickyAtomTypes
155   //name w0       v0 (kcal/mol)   v0p     rl (Ang)  ru    rlp     rup
156   SSD_E   0.07715 3.90            3.90    2.40      3.80  2.75    3.35

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