Pinned Repositories
chainofstate
Chain-of-state Methods
DMPolar
Differential molecule polarizable force field builder based on DMFF
EVB
Empirical valance bond method to hybrid multiple PES
extending_and_modifying_openmm
Extending and Modifying OpenMM: Write Your Own Code
i-pi-driver
Socket client for i-PI package
OpenITS
Implementation of integrated tempering sampling method in OpenMM
openmm-chargeflux
openmm-cosacc
Cosine acceleration for viscosity calculation
openmm-customtools
Some CustomBond and CustomIntegrator classes for collective varible defining and enhanced sampling
openmm-deepmd
OpenMM plugin to use DeepMD-kit force field
WangXinyan940's Repositories
WangXinyan940/i-pi-driver
Socket client for i-PI package
WangXinyan940/EVB
Empirical valance bond method to hybrid multiple PES
WangXinyan940/openmm-deepmd
OpenMM plugin to use DeepMD-kit force field
WangXinyan940/extending_and_modifying_openmm
Extending and Modifying OpenMM: Write Your Own Code
WangXinyan940/OpenITS
Implementation of integrated tempering sampling method in OpenMM
WangXinyan940/openmm-customtools
Some CustomBond and CustomIntegrator classes for collective varible defining and enhanced sampling
WangXinyan940/DMPolar
Differential molecule polarizable force field builder based on DMFF
WangXinyan940/openmm-chargeflux
WangXinyan940/openmm-cosacc
Cosine acceleration for viscosity calculation
WangXinyan940/BayesianOptimization
A Python implementation of global optimization with gaussian processes.
WangXinyan940/chainofstate
Chain-of-state Methods
WangXinyan940/DMFF
WangXinyan940/DPDelta
Delta learning between QM energy and AMOEBA energy
WangXinyan940/draw-energy
Draw energy profiles
WangXinyan940/FastLomap-stable
Alchemical mutation scoring map
WangXinyan940/geomeTRIC_jit
Geometry optimization code that includes the TRIC coordinate system
WangXinyan940/molpy
A data structure used to describe molecules in computational chemistry, just like numpy in data science
WangXinyan940/openmm-coulomb
WangXinyan940/openmm-flux
Charge-flux implement of OpenMM
WangXinyan940/openmm-nlexample
WangXinyan940/openmm-vs
WangXinyan940/openrid
WangXinyan940/poltype
POLTYPE AMOEBA parameterization tool
WangXinyan940/powerfit
Rigid body fitting of atomic strucures in cryo-electron microscopy density maps
WangXinyan940/PPSteeredMD
WangXinyan940/rid-kit
Reinforced dynamics
WangXinyan940/schrodinger-nnp-benchmark
WangXinyan940/swarm-of-trajectory
Dynamic study based on s-o-t theory
WangXinyan940/tutorial
WangXinyan940/Uni-Mol-Atomic
Official Repository for the Uni-Mol Series Methods (Atomic embedding ver.)