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bayesianoptimization

A Python implementation of global optimization with gaussian processes.

chainofstate

Chain-of-state Methods

dmff

dmpolar

Differential molecule polarizable force field builder based on DMFF

dpdelta

Delta learning between QM energy and AMOEBA energy

draw-energy

Draw energy profiles

evb

Empirical valance bond method to hybrid multiple PES

extending_and_modifying_openmm

Extending and Modifying OpenMM: Write Your Own Code

geometric_jit

Geometry optimization code that includes the TRIC coordinate system

i-pi-driver

Socket client for i-PI package

molpy

A data structure used to describe molecules in computational chemistry, just like numpy in data science

openits

Implementation of integrated tempering sampling method in OpenMM

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm-chargeflux

openmm-cosacc

Cosine acceleration for viscosity calculation

openmm-coulomb

openmm-customtools

Some CustomBond and CustomIntegrator classes for collective varible defining and enhanced sampling

openmm-deepmd

OpenMM plugin to use DeepMD-kit force field

openmm-flux

Charge-flux implement of OpenMM

openmm-nlexample

openmm-vs

openrid

poltype

POLTYPE AMOEBA parameterization tool

powerfit

Rigid body fitting of atomic strucures in cryo-electron microscopy density maps

ppsteeredmd

quasidyn

Quasiclassical Direct Dynamics with Gaussian

rid-kit

Reinforced dynamics

schrodinger-nnp-benchmark

swarm-of-trajectory

Dynamic study based on s-o-t theory

tutorial