11 |
|
CH2 14.03 |
12 |
|
CH 13.02 |
13 |
|
SSD 18.0153 |
14 |
+ |
SSD1 18.0153 |
15 |
+ |
SSD_E 18.0153 |
16 |
+ |
SSD_RF 18.0153 |
17 |
|
HEAD 196 |
18 |
|
TB1 14.03 |
19 |
|
TE1 15.04 |
72 |
|
Kr 0.32590340268 3.83 |
73 |
|
end LennardJonesAtomTypes |
74 |
|
|
75 |
< |
begin ChargeAtomTypes |
76 |
< |
end ChargeAtomTypes |
75 |
> |
begin ElectrostaticAtomTypes |
76 |
> |
end ElectrostaticAtomTypes |
77 |
|
|
75 |
– |
begin DipoleAtomTypes |
76 |
– |
end DipoleAtomTypes |
77 |
– |
|
78 |
|
begin StickyAtomTypes |
79 |
|
end StickyAtomTypes |
80 |
|
|
81 |
|
|
82 |
– |
begin DirectionalAtomType |
83 |
– |
//AtomTypeName isDipole isSticky I_xx (amu*Ang^2) I_yy I_zz dipole (Debye) w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
84 |
– |
SSD 1 1 1.7696 0.6145 1.1550 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
85 |
– |
HEAD 1 0 1125 1125 250 20.6 |
86 |
– |
end DirectionalAtomType |
87 |
– |
|
82 |
|
begin BondTypes |
83 |
|
|
84 |
|
//Atom1 Atom2 Fixed |
118 |
|
//V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... |
119 |
|
|
120 |
|
|
121 |
< |
end s |
121 |
> |
end BondTypes |
122 |
|
|
123 |
|
begin BendTypes |
124 |
|
|
125 |
|
//Harmonic |
126 |
< |
//Atom1 Atom2 Atom3 Harmonic Ktheta Theta0 |
126 |
> |
//Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta |
127 |
|
//V_Harmonic = Ktheta(Theta - Theta0)^2 |
128 |
|
//Ktheta: kcal/mole/rad**2 |
129 |
|
//Theta0: degrees |
130 |
|
//Harmonic examples |
131 |
< |
HEAD CH2 HEAD Harmonic 58.84 114.0 |
132 |
< |
HEAD CH2 CH3 Harmonic 58.84 114.0 |
133 |
< |
HEAD CH2 CH2 Harmonic 58.84 114.0 |
134 |
< |
HEAD TB1 TB1 Harmonic 58.84 114.0 |
135 |
< |
HEAD TB2 TB2 Harmonic 58.84 114.0 |
136 |
< |
HEAD TB3 TB3 Harmonic 58.84 114.0 |
137 |
< |
HEAD CH2 CH Harmonic 58.84 114.0 |
138 |
< |
HEAD CH CH3 Harmonic 58.84 112.0 |
139 |
< |
HEAD CH CH2 Harmonic 58.84 112.0 |
140 |
< |
HEAD CH CH Harmonic 58.84 112.0 |
141 |
< |
CH3 CH2 CH3 Harmonic 58.84 114.0 |
142 |
< |
CH3 CH2 CH2 Harmonic 58.84 114.0 |
143 |
< |
CH3 CH2 CH Harmonic 58.84 114.0 |
144 |
< |
CH3 CH CH3 Harmonic 58.84 112.0 |
145 |
< |
CH3 CH CH2 Harmonic 58.84 112.0 |
146 |
< |
CH3 CH CH Harmonic 58.84 112.0 |
147 |
< |
CH2 CH2 CH2 Harmonic 58.84 114.0 |
148 |
< |
CH2 CH2 CH Harmonic 58.84 114.0 |
149 |
< |
CH2 CH CH2 Harmonic 58.84 112.0 |
150 |
< |
CH2 CH CH Harmonic 58.84 112.0 |
151 |
< |
CH CH2 CH Harmonic 58.84 114.0 |
152 |
< |
CH CH CH Harmonic 58.84 112.0 |
153 |
< |
TB1 TB1 TB1 Harmonic 58.84 114.0 |
154 |
< |
TB2 TB2 TB2 Harmonic 58.84 114.0 |
155 |
< |
TB3 TB3 TB3 Harmonic 58.84 114.0 |
156 |
< |
TE1 TB1 TB1 Harmonic 58.84 114.0 |
157 |
< |
TE2 TB2 TB2 Harmonic 58.84 114.0 |
158 |
< |
TE3 TB3 TB3 Harmonic 58.84 114.0 |
131 |
> |
HEAD CH2 HEAD Harmonic 114.0 58.84 |
132 |
> |
HEAD CH2 CH3 Harmonic 114.0 58.84 |
133 |
> |
HEAD CH2 CH2 Harmonic 114.0 58.84 |
134 |
> |
HEAD TB1 TB1 Harmonic 114.0 58.84 |
135 |
> |
HEAD TB2 TB2 Harmonic 114.0 58.84 |
136 |
> |
HEAD TB3 TB3 Harmonic 114.0 58.84 |
137 |
> |
HEAD CH2 CH Harmonic 114.0 58.84 |
138 |
> |
HEAD CH CH3 Harmonic 112.0 58.84 |
139 |
> |
HEAD CH CH2 Harmonic 112.0 58.84 |
140 |
> |
HEAD CH CH Harmonic 112.0 58.84 |
141 |
> |
CH3 CH2 CH3 Harmonic 114.0 58.84 |
142 |
> |
CH3 CH2 CH2 Harmonic 114.0 58.84 |
143 |
> |
CH3 CH2 CH Harmonic 114.0 58.84 |
144 |
> |
CH3 CH CH3 Harmonic 112.0 58.84 |
145 |
> |
CH3 CH CH2 Harmonic 112.0 58.84 |
146 |
> |
CH3 CH CH Harmonic 112.0 58.84 |
147 |
> |
CH2 CH2 CH2 Harmonic 114.0 58.84 |
148 |
> |
CH2 CH2 CH Harmonic 114.0 58.84 |
149 |
> |
CH2 CH CH2 Harmonic 112.0 58.84 |
150 |
> |
CH2 CH CH Harmonic 112.0 58.84 |
151 |
> |
CH CH2 CH Harmonic 114.0 58.84 |
152 |
> |
CH CH CH Harmonic 112.0 58.84 |
153 |
> |
TB1 TB1 TB1 Harmonic 114.0 58.84 |
154 |
> |
TB2 TB2 TB2 Harmonic 114.0 58.84 |
155 |
> |
TB3 TB3 TB3 Harmonic 114.0 58.84 |
156 |
> |
TE1 TB1 TB1 Harmonic 114.0 58.84 |
157 |
> |
TE2 TB2 TB2 Harmonic 114.0 58.84 |
158 |
> |
TE3 TB3 TB3 Harmonic 114.0 58.84 |
159 |
|
|
160 |
|
//GhostBend |
161 |
< |
//Atom1 Atom2 GHOST GhostBend Ktheta Theta0 |
161 |
> |
//Atom1 Atom2 GHOST GhostBend Theta0 Ktheta |
162 |
|
//Atom2 must be directional atom |
163 |
|
//Ghost examples |
164 |
< |
CH2 HEAD GHOST GhostBend 0.00176972 129.783 |
165 |
< |
CH2 HEAD GHOST GhostBend 58.84 90.0 |
166 |
< |
TB1 HEAD GHOST GhostBend 58.84 90.0 |
167 |
< |
TB2 HEAD GHOST GhostBend 58.84 90.0 |
168 |
< |
TB3 HEAD GHOST GhostBend 58.84 90.0 |
164 |
> |
CH2 HEAD GHOST GhostBend 129.783 0.001769723 |
165 |
> |
CH2 HEAD GHOST GhostBend 90.0 58.84 |
166 |
> |
TB1 HEAD GHOST GhostBend 90.0 58.84 |
167 |
> |
TB2 HEAD GHOST GhostBend 90.0 58.84 |
168 |
> |
TB3 HEAD GHOST GhostBend 90.0 58.84 |
169 |
|
|
170 |
|
//UreyBradley |
171 |
< |
//Atom1 Atom2 Atom3 UreyBradley Ktheta Theta0 Kub S0 |
171 |
> |
//Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub |
172 |
|
//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 |
173 |
|
//Ktheta: kcal/mole/rad**2 |
174 |
|
//Theta0: degrees |
257 |
|
//Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj] |
258 |
|
//VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j |
259 |
|
|
260 |
< |
end TorsionTypes |
260 |
> |
end TorsionTypes |
261 |
> |
|
262 |
> |
|