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
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