| 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 |
