76 |
|
for (j = 0; j < 3; j++) |
77 |
|
pos[j] += dt * (vel[j] + eta*rj[j]); |
78 |
|
|
79 |
– |
|
79 |
|
atoms[i]->setPos( pos ); |
80 |
|
|
82 |
– |
|
81 |
|
if( atoms[i]->isDirectional() ){ |
82 |
|
|
83 |
|
dAtom = (DirectionalAtom *)atoms[i]; |
130 |
|
|
131 |
|
scaleFactor = exp(dt*eta); |
132 |
|
|
133 |
< |
if (scaleFactor > 1.1 || scaleFactor < 0.9) { |
133 |
> |
if ((scaleFactor > 1.1) || (scaleFactor < 0.9)) { |
134 |
|
sprintf( painCave.errMsg, |
135 |
|
"NPTi error: Attempting a Box scaling of more than 10 percent" |
136 |
|
" check your tauBarostat, as it is probably too small!\n" |
141 |
|
} else { |
142 |
|
info->scaleBox(exp(dt*eta)); |
143 |
|
} |
144 |
+ |
|
145 |
|
} |
146 |
|
|
147 |
|
void NPTi::moveB( void ){ |