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root/group/trunk/OOPSE-4/forceFields/DUFF2.frc
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Comparing trunk/OOPSE-4/forceFields/DUFF2.frc (file contents):
Revision 1956 by tim, Mon Jan 17 22:17:20 2005 UTC vs.
Revision 2128 by chrisfen, Mon Mar 21 20:50:44 2005 UTC

# Line 61 | Line 61 | SSD_RF    0.152                 3.019
61   SSD       0.152                 3.051                                  
62   SSD1      0.152                 3.016
63   SSD_E     0.152                 3.035
64 < SSD_RF    0.152                 3.019
64 > SSD_RF    0.151                 3.019
65   O_TIP3P   0.1521                3.15061
66   O_TIP4P   0.1550                3.15365
67   O_TIP5P   0.16                  3.12  
# Line 92 | Line 92 | begin ElectrostaticAtomTypes
92   Kr        0.32590340268         3.83                  
93   end LennardJonesAtomTypes
94  
95 < begin ElectrostaticAtomTypes
96 < //only support up tp quadrupole.
97 < //Below are possible format
98 < //name 0 charge
99 < //name 1 charge dipole [phi, theta, psi]
100 < //name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi]
101 < //note: [phi, theta, psi] is optional, by default, they are [0, 0, 0]
102 < SSD_E           1       0.0     2.42
103 < SSD_RF          1       0.0     2.48
104 < SSD             1       0.0     2.35
105 < SSD1            1       0.0     2.35
106 < O_TIP3P         0       -0.834
107 < O_SPCE          0       -0.8476
108 < O_SPC           0       -0.82
109 < 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
95 > begin ChargeAtomTypes
96 > // Name charge
97 > O_TIP3P  -0.834
98 > O_SPCE   -0.8476
99 > O_SPC    -0.82
100 > H_TIP3P   0.417
101 > H_TIP4P   0.520
102 > H_TIP5P   0.241
103 > H_SPCE    0.4238
104 > H_SPC     0.42
105 > EP_TIP4P -1.040
106 > EP_TIP5P -0.241
107 > Cl       -1.0
108 > end ChargeAtomTypes
109 >
110 > begin MultipoleAtomTypes
111 > // OOPSE currently only supports charge-charge, charge-dipole,
112 > // dipole-dipole, and charge-quadrupole interactions.
113 > // Dipoles may be either traditional point-dipoles or split-dipoles.
114 > // possible formats for a multipolar atom type are:
115 > //
116 > // Point-dipoles:
117 > // name d phi theta psi dipole_moment
118 > //
119 > // Split-dipoles:
120 > // name s phi theta psi dipole_moment splitdipole_distance
121 > //
122 > // Point-Quadrupoles:
123 > // name q phi theta psi Qxx Qyy Qzz
124 > //
125 > // Atoms with both dipole and quadrupole moments:
126 > // name dq phi theta psi dipole_moment Qxx Qyy Qzz
127 > //
128 > // Atoms with both split dipoles and quadrupole moments:
129 > // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
130 > //
131 > // Euler angles are given in zxz convention in units of degrees.
132 > //
133 > // Charges are given in units of electrons.
134 > //
135 > // Dipoles are given in units of Debyes.
136 > //
137 > // Split dipole distances are given in units of Angstroms.
138 > //  
139 > // Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an
140 > //                                                           esu centi-barn)
141 > //
142 > SSD_E   dq       0.0     0.0     0.0     2.42  -1.682  1.762  -0.08
143 > SSD_RF  dq       0.0     0.0     0.0     2.48  -1.682  1.762  -0.08
144 > SSD     dq       0.0     0.0     0.0     2.35  -1.682  1.762  -0.08
145 > SSD1    dq       0.0     0.0     0.0     2.35  -1.682  1.762  -0.08
146 > //HDP     s       0.0     0.0     0.0     20.6    4.63
147 > end MultipoleAtomTypes
148  
149   begin StickyAtomTypes
150   //name w0       v0 (kcal/mol)   v0p     rl (Ang)  ru    rlp     rup

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