[gmx-users] What becomes of kinetic energy in local minima?

[yutong.zhao at utoronto.ca]

Hi Gmx,


I often hear the notion that "simulations" get stuck in local minima  
(for potential energy I assume), how come? What happens to the  
"kinetic energy" that is supposed to kick the system out of local  
minima? (ie. when I roll a marble down a dip it tends to come out so  
long as there's no friction. If the barrier is too high then wouldn't  
the system would sort of "oscillate" in the well? How does GMX treat  
KE loss via micromolecular friction?


Yutong Zhao