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pygran Public
A DEM toolkit for rapid simulation & quantitative analysis of granular systems
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pyliggghts Public
LIGGGHTS DEM engine with python API
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pygran-sim Public
Interoperability tool for running DEM simulation
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staged-recipes Public
Forked from conda-forge/staged-recipesA place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python BSD 3-Clause "New" or "Revised" License UpdatedAug 8, 2022 -
pygran-analysis Public
analysis module for PyGran: a DEM toolkit for rapid quantitative analysis of granular/powder systems
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openff-toolkit Public
Forked from openforcefield/openff-toolkitThe Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Python MIT License UpdatedNov 7, 2021 -
mmic_cg Public
Forked from MolSSI/mmic_cgStrategy MMIC for coarse-graining
Python BSD 3-Clause "New" or "Revised" License UpdatedOct 4, 2021 -
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mmic_optim_gmx Public
Forked from RlyehAD/mmic_optim_gmxMMIC for energy optimization using gmx
Python BSD 3-Clause "New" or "Revised" License UpdatedSep 4, 2021 -
hdf5-json Public
Forked from HDFGroup/hdf5-jsonSpecification and tools for representing HDF5 in JSON
Python Other UpdatedAug 14, 2021 -
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QCEngine Public
Forked from MolSSI/QCEngineQuantum chemistry program executor and IO standardizer (QCSchema).
Python BSD 3-Clause "New" or "Revised" License UpdatedMay 19, 2021 -
ParmEd Public
Forked from ParmEd/ParmEdParameter/topology editor and molecular simulator
Python UpdatedApr 23, 2021 -
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QCElemental Public
Forked from MolSSI/QCElementalPeriodic table, physical constants, and molecule parsing for quantum chemistry.
Python BSD 3-Clause "New" or "Revised" License UpdatedApr 5, 2021 -
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msr Public
Microstate Sparse Reconstruction (MSR): a backmapping method that recovers all-atom structures from reduced/coarse-grained variables
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cookiecutter-mmschema Public
Forked from MolSSI/cookiecutter-cmsPython-centric Cookiecutter for MMSchema translators
Python MIT License UpdatedFeb 22, 2021 -
QCFractal Public
Forked from MolSSI/QCFractalA distributed compute and database platform for quantum chemistry.
Python BSD 3-Clause "New" or "Revised" License UpdatedJan 19, 2021 -
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lammps Public
Forked from MolSSI-MDI/lammpsPublic development project of the LAMMPS MD software package
C++ GNU General Public License v2.0 UpdatedSep 22, 2020 -
pdbxyz-xyzpdb Public
Forked from emleddin/pdbxyz-xyzpdbScripts to convert from PDB to XYZ and vice versa, without using the existing TINKER programs for conversion.
Python UpdatedSep 21, 2020 -
redalert Public
Forked from mongodb/redalertA system state validation tool
Go Apache License 2.0 UpdatedSep 2, 2020 -
covid Public
Forked from MolSSI/covidMolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
UpdatedMay 13, 2020 -
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deepchem Public
Forked from deepchem/deepchemDemocratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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SAMPL7 Public
Forked from samplchallenges/SAMPL7Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges
Python MIT License UpdatedJan 9, 2020 -
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