Hello,
I am running an equilibration script where I run a geometry optimization followed by 10ps of NVT dynamics at 0.5ps timestep. The convergence graph appears to split and I am not sure what could be causing this. Any ideas? It says that is passes the convergence criteria when completed....
I am running an equilibration script where I run a geometry optimization followed by 10ps of NVT dynamics at 0.5ps timestep. The convergence graph appears to split and I am not sure what could be causing this. Any ideas? It says that is passes the convergence criteria when completed....
