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openmm_rng Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedMar 5, 2025 -
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paprika-feedstock Public
Forked from conda-forge/paprika-feedstockA conda-smithy repository for paprika.
BSD 3-Clause "New" or "Revised" License UpdatedOct 14, 2024 -
mdcourse.github.io Public
Forked from mdcourse/mdcourse.github.ioLearn molecular simulation with Python
Python GNU General Public License v3.0 UpdatedSep 8, 2024 -
pAPRika Public
Forked from GilsonLabUCSD/pAPRikaAdvanced toolkit for binding free energy calculations
Python BSD 3-Clause "New" or "Revised" License UpdatedSep 7, 2024 -
rotsetta-multi-gpu Public
Forked from baker-laboratory/RoseTTAFold-All-AtomPython Other UpdatedAug 6, 2024 -
openff-evaluator Public
Forked from openforcefield/openff-evaluatorA physical property evaluation toolkit from the Open Forcefield Consortium.
Python MIT License UpdatedJul 6, 2024 -
openff-interchange Public
Forked from openforcefield/openff-interchangeA project (and object) for storing, manipulating, and converting molecular mechanics data.
Python MIT License UpdatedJul 6, 2024 -
canvas_bulk_download Public
A script for downloading almost all files from all of your Canvas courses.
Python The Unlicense UpdatedJun 18, 2024 -
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openmmforcefields Public
Forked from openmm/openmmforcefieldsCHARMM and AMBER forcefields for OpenMM (with small molecule support)
Python Other UpdatedSep 5, 2023 -
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alchemical-protein-ligand Public
Forked from jeff231li/alchemical-protein-ligandScripts to perform alchemical ABFE in OpenMM
Jupyter Notebook UpdatedJul 21, 2023 -
smirnoff-plugins Public
Forked from openforcefield/smirnoff-pluginsPlugins to enable using custom functional forms in SMIRNOFF based force fields
Python MIT License UpdatedJul 14, 2023 -
teachopencadd Public
Forked from volkamerlab/teachopencaddTeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Jupyter Notebook Creative Commons Attribution 4.0 International UpdatedMay 30, 2023 -
growing_dummy_particle Public
Forked from jeff231li/growing_dummy_particleOpenMM files for growing a dummy atom in a host cavity
Jupyter Notebook UpdatedMay 12, 2023 -
YuGilsonLab-DataAnalysis Public
Forked from YashRavipati1/YuGilsonLab-DataAnalysisPython UpdatedFeb 3, 2023 -
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DMFF Public
Forked from deepmodeling/DMFFDMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
Python GNU Lesser General Public License v3.0 UpdatedDec 6, 2022 -
software-development Public archive
Forked from choderalab/software-developmentA primer on software development best practices for computational chemistry
UpdatedDec 5, 2022 -
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BAT.py Public
Forked from GHeinzelmann/BAT.pyThe Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
Python MIT License UpdatedSep 10, 2022 -
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argparse Public archive
Forked from p-ranav/argparseArgument Parser for Modern C++
C++ MIT License UpdatedJul 10, 2022