| 169 |
|
fy = term1 * d(2) / rij |
| 170 |
|
fz = term1 * d(3) / rij |
| 171 |
|
|
| 172 |
< |
term2 = vterm * dtdr * mfact(atom1) |
| 172 |
> |
!term2 = vterm * dtdr * mfact(atom1) |
| 173 |
> |
term2 = vterm * dtdr |
| 174 |
|
|
| 175 |
|
fxab = term2 * dc(1) / rcij |
| 176 |
|
fyab = term2 * dc(2) / rcij |
| 177 |
|
fzab = term2 * dc(3) / rcij |
| 178 |
|
|
| 179 |
< |
term2 = vterm * dtdr * mfact(atom2) |
| 179 |
> |
!term2 = vterm * dtdr * mfact(atom2) |
| 180 |
> |
term2 = vterm * dtdr |
| 181 |
|
|
| 182 |
|
fxba = term2 * dc(1) / rcij |
| 183 |
|
fyba = term2 * dc(2) / rcij |
| 234 |
|
f(3,atom2) = f(3,atom2) - fz |
| 235 |
|
|
| 236 |
|
if (molecular_cutoffs) then |
| 237 |
+ |
|
| 238 |
|
f(1,atom1) = f(1,atom1) + fxab |
| 239 |
|
f(2,atom1) = f(2,atom1) + fyab |
| 240 |
|
f(3,atom1) = f(3,atom1) + fzab |
