Pinned Repositories
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's Repositories
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