Jackson Elowitt

> I'm wondering if it's possible to avoid the "energy_full" calculation simply by iteration through a region within the cut-off radius. My group has some old (~v2016) code which basically...

The implementation was just simple and didn't bother with neighbor lists (although that would make it faster). Basically, if the i, j pair had a SW pair potential, it would...

These are great points to look out for in future implementations of our custom codes. Thank you! In reference to the `pair hybrid` optimization, would you foresee any issues with...

> Did you get identical Markov chains, or just statistically similar? They seem to me (the less trained eye) to be statistically similar. Here are three sets of atom counts...

Here's the example `in.fast` from above: ``` units real atom_style full boundary p p p region mybox block 0.0 40.0 0.0 40.0 0.0 40.0 units box create_box 2 mybox create_atoms...

The example for in.slow was identical what I've shown above, but replacing: ``` pair_style lj/cut 5.0 pair_coeff * * 0.997 3.40 pair_coeff 2 2 0.997 3.40 ``` with ``` pair_style...

Sorry for the delay. I've attached an example polymer with an example run using gcmc. We do MC exchanges only, in order to determine the water activity in the polymer....