26 |
|
chi = 0.0; |
27 |
|
|
28 |
|
for(i = 0; i < 3; i++) |
29 |
< |
for (j = 0; j < 3; j_++) |
29 |
> |
for (j = 0; j < 3; j++) |
30 |
|
eta[i][j] = 0.0; |
31 |
|
|
32 |
|
have_tau_thermostat = 0; |
94 |
|
vi[1] += dt2 * ((frc[atomIndex+1]/atoms[i]->getMass())*eConvert - sc[1]); |
95 |
|
vi[2] += dt2 * ((frc[atomIndex+2]/atoms[i]->getMass())*eConvert - sc[2]); |
96 |
|
|
97 |
< |
vel[atomIndex] = vi[0] |
97 |
> |
vel[atomIndex] = vi[0]; |
98 |
|
vel[atomIndex+1] = vi[1]; |
99 |
|
vel[atomIndex+2] = vi[2]; |
100 |
|
|
108 |
|
|
109 |
|
info->matVecMul3( eta, ri, sc ); |
110 |
|
|
111 |
< |
pos[atomIndex] += dt * (vel[atomIndex] + sc[0]); |
111 |
> |
pos[atomIndex] += dt * (vel[atomIndex] + sc[0]); |
112 |
|
pos[atomIndex+1] += dt * (vel[atomIndex+1] + sc[1]); |
113 |
|
pos[atomIndex+2] += dt * (vel[atomIndex+2] + sc[2]); |
114 |
|
|
252 |
|
vi[1] += dt2 * ((frc[atomIndex+1]/atoms[i]->getMass())*eConvert - sc[1]); |
253 |
|
vi[2] += dt2 * ((frc[atomIndex+2]/atoms[i]->getMass())*eConvert - sc[2]); |
254 |
|
|
255 |
< |
vel[atomIndex] = vi[0] |
255 |
> |
vel[atomIndex] = vi[0]; |
256 |
|
vel[atomIndex+1] = vi[1]; |
257 |
|
vel[atomIndex+2] = vi[2]; |
258 |
|
|