Dr. Shirts,
Thank you for the swift reply.
> If you have "unprotected" electrostatic sites (i.e. with nonzero repulsive
> terms directly on top of the charge), then there will always be some
> configurations with essentially infinitely negative energy.
That makes sense. Definitely something to t
If you have "unprotected" electrostatic sites (i.e. with nonzero repulsive
terms directly on top of the charge), then there will always be some
configurations with essentially infinitely negative energy. For vanilla
MD, these are essentially impossible to reach kinetically at any reasonable
temper
Hi all,
I have a rather strange question that I hope someone can shed some light on.
Before I begin, I want to note that I am pioneering some new developments
of the Adaptive Resolution Simulation technique
(https://doi.org/10.1002/adts.201900014), so the simulations/techniques I
am performing/im
