xijunw
Researcher in Computational Chemistry, Creator of DeepVisual Canada Inc, and Unibox Software for molecular simulation.
DeepVisual Canada Inc.Vancouver, Canada
Pinned Repositories
avogadro
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
books
"我的阅历"
cp2k
Quantum chemistry and solid state physics software package
cp2K_qmmm_tutorials_for_biological_simulations
Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
CPMD
The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
CPMD-implement-H2
Car-Parrinello method
CPMD-Input-Generator
Generate CPMD input file from json
dftbplus
DFTB+ general package for performing fast atomistic simulations
szabo-quantum-chemistry
《现代量子化学》汉化版
xijunw's Repositories
xijunw/cp2k
Quantum chemistry and solid state physics software package
xijunw/CPMD-implement-H2
Car-Parrinello method
xijunw/dftbplus
DFTB+ general package for performing fast atomistic simulations
xijunw/szabo-quantum-chemistry
《现代量子化学》汉化版
xijunw/avogadro
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
xijunw/cp2K_qmmm_tutorials_for_biological_simulations
Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
xijunw/CPMD
The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
xijunw/CPMD-Input-Generator
Generate CPMD input file from json
xijunw/markdown-cheat-sheet
Google Chrome, Firefox, and Thunderbird extension that lets you write email in Markdown and render it before sending.
xijunw/MDGauss
Performa molecular dynamics simulation with energy and force evaluated through gaussian software
xijunw/MMTK
The Molecular Modelling Toolkit
xijunw/molview
The code of MolView.org
xijunw/NAMD-xtb-QMMM-interface
NAMD-xtb-QMMM-interface
xijunw/Opencore-hackintosh-hp-z840
Opencore configuration for Catalina
xijunw/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
xijunw/pwtools
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
xijunw/S-O-MQC-HW
Solutions for Modern Quantum Chemistry, Szabo & Ostlund
xijunw/SwiftSim
Template based molecular modeling platform