Pinned Repositories
2020-software-fellow-posters
alchemlyb
the simple alchemistry library
alchemtest
the simple alchemistry test set
atomistic-simulation-tutorial
Atomistic simulation hands on tutorial on Matlantis
cmake-tutorial
Hands-on exercises for a brief CMake tutorial
mapsci
MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions
mbuild
A hierarchical, component based molecule builder
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
despasito
DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output
jaclark5's Repositories
jaclark5/2020-software-fellow-posters
jaclark5/alchemlyb
the simple alchemistry library
jaclark5/alchemtest
the simple alchemistry test set
jaclark5/atomistic-simulation-tutorial
Atomistic simulation hands on tutorial on Matlantis
jaclark5/cmake-tutorial
Hands-on exercises for a brief CMake tutorial
jaclark5/design_patterns
jaclark5/easy-pair-table-lammps
A relatively simple python tool to create any pair potential to use with the LAMMPS pair_style table option, and provides an automatic check against the pair_write output.
jaclark5/foyer
A package for atom-typing as well as applying and disseminating forcefields
jaclark5/git_bootcamp
Repository for Git tutorial for MolSSI Software Fellows
jaclark5/gmso
Flexible storage of chemical topology for molecular simulation
jaclark5/hwm93
NASA Horizontal Wind Model HWM93 in Python and Matlab
jaclark5/lammps
Public development project of the LAMMPS MD software package
jaclark5/mapsci
MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions
jaclark5/mbuild
A hierarchical, component based molecule builder
jaclark5/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
jaclark5/molssi_devops
jaclark5/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
jaclark5/iprPy
NIST Interatomic Potential Repository property calculation tools
jaclark5/matlantis-contrib
jaclark5/md_spa
Molecular Dynamics Simulation Properties Analysis (MD-SPA) will ease the extraction of relevant property information.
jaclark5/MolSSI_GitExample
Respository for Git tutorial in MolSSI Software Fellow Workshop
jaclark5/molssiexample
jaclark5/pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)
jaclark5/qcaide
Helper for generating qca-dataset-submission submissions
jaclark5/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
jaclark5/setup-mingw
jaclark5/TaML
Theory aware Machine Learning
jaclark5/test
test
jaclark5/TRAVIS
Trajectory Analyzer and Visualizer (Unofficial mirror of http://www.travis-analyzer.de/)