New step3.py design - Githubissues

GunnerLab / Stable-MCCE

Stable version of MCCE.

MIT License

8 stars 14 forks source link

Closed newbooks closed 1 month ago

newbooks commented 8 months ago

This will be a new step3 script in pure Python that supports

parallel programming
interface with multiple PB solvers
separate modules of computing ele and vdw that allow recalculation of one at a time
on the fly RXN0 calculation