WangXinyan940's repositories
i-pi-driver
Socket client for i-PI package
openmm-deepmd
OpenMM plugin to use DeepMD-kit force field
extending_and_modifying_openmm
Extending and Modifying OpenMM: Write Your Own Code
openmm-customtools
Some CustomBond and CustomIntegrator classes for collective varible defining and enhanced sampling
openmm-cosacc
Cosine acceleration for viscosity calculation
BayesianOptimization
A Python implementation of global optimization with gaussian processes.
chainofstate
Chain-of-state Methods
DPDelta
Delta learning between QM energy and AMOEBA energy
draw-energy
Draw energy profiles
FastLomap-stable
Alchemical mutation scoring map
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-flux
Charge-flux implement of OpenMM
poltype
POLTYPE AMOEBA parameterization tool
powerfit
Rigid body fitting of atomic strucures in cryo-electron microscopy density maps
rid-kit
Reinforced dynamics
swarm-of-trajectory
Dynamic study based on s-o-t theory
Uni-Mol-Atomic
Official Repository for the Uni-Mol Series Methods (Atomic embedding ver.)