jchodera
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latex-cv Public
Example showing how LaTeX can be used to produce a nice-looking curriculum vitae (CV).
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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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statmech-for-biochemists Public
A primer on statistical mechanics for biochemists
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conda-forge-pinning-feedstock Public
Forked from conda-forge/conda-forge-pinning-feedstockA conda-smithy repository for conda-forge-pinning.
BSD 3-Clause "New" or "Revised" License UpdatedApr 6, 2022 -
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jdcthesis Public
John Chodera's PhD thesis latex source
TeX Creative Commons Attribution 4.0 International UpdatedJan 8, 2022 -
experiments-binding-affinity Public
Forked from openkinome/experiments-binding-affinityJupyter Notebook UpdatedAug 11, 2021 -
timemachine Public
Forked from proteneer/timemachineDifferentiate all the things!
Python Other UpdatedJun 23, 2021 -
fah_prep Public
Forked from choderalab/fah_prepsuite of functions to prepare simulations (docking, free energy) for use with folding at home.
Python MIT License UpdatedMay 17, 2021 -
kinodata Public
Forked from openkinome/kinodataCollection of scripts / notebooks to reliably select datasets
Jupyter Notebook MIT License UpdatedApr 14, 2021 -
kinoml Public
Forked from openkinome/kinomlStructure-informed machine learning for kinase modeling
Python MIT License UpdatedApr 14, 2021 -
clusterutils-feedstock Public
Forked from conda-forge/clusterutils-feedstockA conda-smithy repository for clusterutils.
BSD 3-Clause "New" or "Revised" License UpdatedApr 9, 2021 -
ParmEd Public
Forked from ParmEd/ParmEdParameter/topology editor and molecular simulator
Python UpdatedFeb 20, 2021 -
pymbar-feedstock Public
Forked from conda-forge/pymbar-feedstockA conda-smithy repository for pymbar.
BSD 3-Clause "New" or "Revised" License UpdatedFeb 2, 2021 -
covid Public
Forked from MolSSI/covidMolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
HTML UpdatedDec 30, 2020 -
open-data-registry Public
Forked from awslabs/open-data-registryA registry of publicly available datasets on AWS
Python Apache License 2.0 UpdatedNov 30, 2020 -
alchemical-best-practices Public
Forked from alchemistry/alchemical-best-practicesBest practice document for alchemical free energy calculations going to livecoms journal
Jupyter Notebook Creative Commons Attribution 4.0 International UpdatedAug 30, 2020 -
simple-simulate-complex Public
Forked from tdudgeon/simple-simulate-complexSimple protein-ligand complex simulation with OpenMM
Python UpdatedMay 21, 2020 -
Chem456 Public
Forked from daveminh/Chem456-2020SWeb site for Chem 456 - Computational Biochemistry and Drug Design
JavaScript Other UpdatedMar 24, 2020 -
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freeenergyframework Public
Forked from OpenFreeEnergy/cinnabarPackage for consistent reporting of relative free energy results
Jupyter Notebook MIT License UpdatedJan 31, 2020 -
ambertools-feedstock Public
Forked from conda-forge/ambertools-feedstockA conda-smithy repository for ambertools.
Shell BSD 3-Clause "New" or "Revised" License UpdatedJan 30, 2020 -
benchmarksets Public
Forked from MobleyLab/benchmarksetsBenchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
TeX BSD 3-Clause "New" or "Revised" License UpdatedJan 12, 2020 -
yank-examples Public
Forked from choderalab/yank-examplesExamples for use of YANK - getyank.org
Python MIT License UpdatedDec 4, 2019 -
openmm-feedstock Public
Forked from conda-forge/openmm-feedstockA conda-smithy repository for openmm.
Shell BSD 3-Clause "New" or "Revised" License UpdatedOct 24, 2019 -
nglview Public
Forked from nglviewer/nglviewJupyter widget to interactively view molecular structures and trajectories
Jupyter Notebook Other UpdatedSep 12, 2019 -
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 UpdatedJun 15, 2019 -
jacs-dataset-analysis Public
Re-analysis of the Schrödinger JACS dataset
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QCFractal Public
Forked from MolSSI/QCFractalA distributed compute and database platform for quantum chemistry.
Python BSD 3-Clause "New" or "Revised" License UpdatedMay 14, 2019 -
sams_sampling Public
Forked from jiayeguo/sams_samplingThis is a repo that is trying to enhance sampling with SAMSSampler from YANK.
Python UpdatedMar 28, 2019