Pinned Repositories
lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MoloVol
MoloVol is a scientific software designed MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit cells.
ProgrammingProjects
C++ Programming Tutorial in Chemistry
RASPA_tools
适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合，可用于并行计算等温线、高通量模拟，zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for parallel calculation of isotherms, high-throughput simulation, automatic calculation of structural parameters, batch result analysis, etc.
sugar
A Python Package for Prediction of Supramolecular Recognition in Porous Molecular Materials
zeo_utils
Uni-GBSA
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
Chemwzd's Repositories
Chemwzd/sugar
A Python Package for Prediction of Supramolecular Recognition in Porous Molecular Materials
Chemwzd/lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
Chemwzd/MoloVol
MoloVol is a scientific software designed MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit cells.
Chemwzd/ProgrammingProjects
C++ Programming Tutorial in Chemistry
Chemwzd/RASPA_tools
适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合，可用于并行计算等温线、高通量模拟，zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for parallel calculation of isotherms, high-throughput simulation, automatic calculation of structural parameters, batch result analysis, etc.
Chemwzd/zeo_utils