GunnerLab / Stable-MCCE

Stable version of MCCE.
MIT License
8 stars 14 forks source link

Add option to calculate RXN0 on the fly #288

Closed newbooks closed 1 month ago

newbooks commented 2 months ago

This feature will make more accurate to evalute the desolvation energy of conformers in respect to its own standalone form in solvent, and