Dear all, I want to equilibriate some structure in some temperature using
NVT ensemble, I tried several "drag" values, but the temperature still
fluctuates a lot ( 100 k), I am wondering how I can keep the tempeature
there are a ton of reasons for those fluctuations.
please post an example input, then people here don't have
to guess about the cause.
in most cases the fluctuations are either due to an
error elsewhere or actually physical.
if you are far from equilibrium, you might be better off
using "fix nve" and "fix berendsen" until your total energy
remains fairly constant and then switch to "fix nvt".