[unemphysbro]

p3m, well pme, is exactly what we used for our calculations ;)

i never did any qm work beyond basic parameterization

i'm guessing you are/were also computational physics guy :)

[dekhn]

I was a computational biologist for many years, which included a bunch of biophysics. I did extensive work with PME about 20 years ago, on supercomputers. It's a pretty neat technique (https://en.wikipedia.org/wiki/Ewald_summation), once you wrap your head around it!

[unemphysbro]

yup, we used PME for non-bonded calculations in our simulations and to calculate things like electric potentials. I finished a biophysics phd back in 2020 and focused mainly on fluid flow.

Pretty cool, what're you up to now?