I’ve been working little-by-little on a molecular dynamics mode for the AutoOpt tool.
I’m still not sure everything is correct. It seems as if it still makes abrupt jumps to large displacements, large gradients, and thus very large oscillations. There also seems to be a general trend towards increasing temperature over time.
Right now, I’m inclined to save this for after the 2.0 release to make sure we get the details correct.
Thoughts?