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kbsezginel / nanocar-avogadro

Nanocar builder Avogadro 2 plug-in
https://kbsezginel.github.io/nanocar-avogadro
BSD 3-Clause "New" or "Revised" License
95 stars 17 forks source link

UFF rm parameter should be converted to sigma #4

Closed kbsezginel closed 5 years ago

kbsezginel commented 5 years ago

The csv file contains rm where as LAMMPS uses sigma in the Lennard-Jones potential.

kbsezginel commented 5 years ago

Fixed by 20e9644195bb6a8be0b627d65a84cdf88379a7c4