Pinned Repositories
aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
IL
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
ligpargen
mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
mosdef_tutorials
A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
PEMD
High-Throughput Molecular Dynamics for Polymer Electrolyte Energy Systems
PSP
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
pysimm
python simulation interface for molecular modeling
SROS
Short-range Ordering based Swapping method
test
This is a description
jichaoyuan's Repositories
jichaoyuan/aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
jichaoyuan/ligpargen
jichaoyuan/mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
jichaoyuan/mosdef_tutorials
A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
jichaoyuan/PEMD
High-Throughput Molecular Dynamics for Polymer Electrolyte Energy Systems
jichaoyuan/PSP
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
jichaoyuan/pysimm
python simulation interface for molecular modeling
jichaoyuan/SROS
Short-range Ordering based Swapping method
jichaoyuan/test
This is a description