I already added "if condition" in mdenergy.cpp to not calculate the ion-walls electrostatic interactions if there is no charge on the walls. This increased the speed of simulation. I forgot to add the same condition for mdforce.cpp. This would diffidently increase the speed of simulation more for uncharged case, without changing the results.
jadhao
commented
4 years ago
@jadhao and @kadupitiya
I already added "if condition" in mdenergy.cpp to not calculate the ion-walls electrostatic interactions if there is no charge on the walls. This increased the speed of simulation. I forgot to add the same condition for mdforce.cpp. This would diffidently increase the speed of simulation more for uncharged case, without changing the results.