aehogan

adventofcode_2022

descent

Optimize classical force field parameters against reference data

ffit

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

lammps-induced-dipole-polarization-pair-style

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

nbfit

opengcmc

smee

Differentiably evaluate energies using SMIRNOFF force fields

mpmc

A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models

phast-forcefields

PHAST2 forcefield files in .offxml format

space-group-environment

Common Space group bash environment

aehogan/lammps-induced-dipole-polarization-pair-style

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

aehogan/adventofcode_2022

aehogan/opengcmc

aehogan/descent

Optimize classical force field parameters against reference data

aehogan/ffit

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

aehogan/nbfit

aehogan/smee

Differentiably evaluate energies using SMIRNOFF force fields

aehogan/smirnoff-plugins-custom-work

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