WangXinyan940

i-pi-driver

Socket client for i-PI package

DeePDih

Deep Potential driven molecular dihedral scan toolkit

openmm-deepmd

OpenMM plugin to use DeepMD-kit force field

EVB

Empirical valance bond method to hybrid multiple PES

extending_and_modifying_openmm

Extending and Modifying OpenMM: Write Your Own Code

OpenITS

Implementation of integrated tempering sampling method in OpenMM

openmm-customtools

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

DMPolar

Differential molecule polarizable force field builder based on DMFF

openmm-chargeflux

openmm-cosacc

Cosine acceleration for viscosity calculation

BayesianOptimization

A Python implementation of global optimization with gaussian processes.

chainofstate

Chain-of-state Methods

DMFF

DPDelta

Delta learning between QM energy and AMOEBA energy

draw-energy

Draw energy profiles

geomeTRIC_jit

Geometry optimization code that includes the TRIC coordinate system

molpy

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

openmm-coulomb

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

rid-kit

Reinforced dynamics

schrodinger-nnp-benchmark

swarm-of-trajectory

Dynamic study based on s-o-t theory

tutorial

Uni-Mol-Atomic

Official Repository for the Uni-Mol Series Methods (Atomic embedding ver.)