Zarasthustra

To do: Add module for calculating Free Energy via Alchemical change ;)

Awhile ago I wrote some Julia code for EWALDS. It is verified for energy calculations against a NIST database. https://www.nist.gov/mml/csd/chemical-informatics-research-group/spce-water-reference-calculations-10%C3%A5-cutoff [https://www.nist.gov/sites/default/files/styles/480_x_480_limit/public/images/mml/csd/informatics_research/spce_schematic_3.jpg?itok=OTb11Rb_] SPC/E Water Reference Calculations - 10Å cutoff | NIST...

I did a whole bunch of timing on many different possible LJ calculations for force and at the end of it, using SVector was the fastest. Also, simple things like...