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geomeTRIC Public
Geometry optimization code that includes the TRIC coordinate system
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OpenMM-MD Public
Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
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openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
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che155 Public
Forked from kncrabtree/che155CHE 155: Scientific Programming with Python
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nanoreactor Public
Nanoreactor analysis codes (not yet released)
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hydrogen-orbitals Public
Jupyter notebook for visualizing hydrogen orbitals.
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedOct 3, 2022 -
water-validation Public
Scripts for validating properties of fixed-charge water models
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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conda-recipes Public
Forked from omnia-md/conda-recipesconda build recipes for the Omnia project
Python MIT License UpdatedJun 9, 2020 -
glycam-9acsia Public
GLYCAM-compatible simulation parameters for 9-O-acetyl and 9-N-acetyl sialic acid
UpdatedApr 19, 2020 -
pyscf Public
Forked from pyscf/pyscfPython module for quantum chemistry
Python Apache License 2.0 UpdatedApr 17, 2019 -
torsiondrive_examples Public
Forked from lpwgroup/torsiondrive_examplesExamples for torsiondrive
UpdatedMar 16, 2019 -
cookiecutter-cms Public
Forked from MolSSI/cookiecutter-cmsPython-centric Cookiecutter for Molecular Computational Chemistry Packages
Python MIT License UpdatedFeb 23, 2019 -
openforcefield.org Public
Forked from openforcefield/openforcefield.orgopenforcefield.org Hugo website source
CSS UpdatedOct 7, 2018 -
mdtraj Public
Forked from mdtraj/mdtrajA modern, open library for the analysis of molecular dynamics trajectories
C GNU Lesser General Public License v2.1 UpdatedJul 21, 2018 -
molssi-synthesis Public
GitHub repository for final tutorial of MolSSI workshop - synthesis of OpenMM, Python, and Git / GitHub
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deepbiologic Public
Forked from deepchem/deepbiologicDeep Learning Tools for Design of Biologic Therapeutics
Python MIT License UpdatedJul 27, 2017 -
openmm-webbuilder Public
Forked from rmcgibbo/openmm-webbuilderJS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.
JavaScript GNU General Public License v3.0 UpdatedJul 22, 2017 -
ParmEd Public
Forked from swails/ParmEdParameter/topology editor and molecular simulator
Python UpdatedMar 22, 2017 -
OpenMMEnergyComparisons Public
Forked from choderalab/OpenMMEnergyComparisonsComparisons of energies and forces between OpenMM and other packages
Python UpdatedJul 15, 2016 -
openbabel Public
Forked from openbabel/openbabelOpen Babel is a chemical toolbox designed to speak the many languages of chemical data.
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pdbfixer Public
Forked from openmm/pdbfixerPDBFixer fixes problems in PDB files
Python Other UpdatedOct 24, 2014 -
qchem-utils Public
Forked from rmcgibbo/qchem-utilsUtilities for working with Q-Chem
Python GNU General Public License v2.0 UpdatedOct 21, 2014 -
FreeSolv Public
Forked from MobleyLab/FreeSolvExperimental and calculated small molecule hydration free energies
1 UpdatedOct 10, 2014 -
gaff2xml Public
Forked from choderalab/openmoltoolsPython GNU General Public License v2.0 UpdatedAug 27, 2014