Beast code in Giters

Adam Hogan's repositories

Automatically exported from code.google.com/p/lammps-induced-dipole-polarization-pair-style

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Optimize classical force field parameters against reference data

Language:PythonMIT000

Quick and dirty code to fit emperical forcefield nonbonded parameters to ab initio single points.

Language:C++MIT010

Language:PythonMIT010

Differentiably evaluate energies using SMIRNOFF force fields

Language:PythonMIT000

Plugins to enable using custom functional forms in SMIRNOFF based force fields

Language:PythonMIT000