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@MDAnalysis @conda-forge @datreant @openforcefield @alchemistry @mmoss-io


  1. The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at

    Jupyter Notebook 119 38

  2. A distributed compute and database platform for quantum chemistry.

    Python 95 30

  3. the simple alchemistry library

    Python 48 25

  4. persistent, pythonic trees for heterogeneous data

    Python 30 8

  5. MDAnalysis is a Python library to analyze molecular dynamics trajectories.

    Python 539 285

  6. 🐚 Python-powered, cross-platform, Unix-gazing shell

    Python 4.1k 444

472 contributions in the last year

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Contribution activity

November 2020

Created 2 repositories

Created a pull request in openforcefield/qca-dataset-submission that received 33 comments

OpenFF Substituted Phenyl Set 1 v2.0

This is a resubmission of the OpenFF Substituted Phenyl Set 1 v1.0, in response to metadata not being stored in the places we need to use the datas…

+124,580 −0 33 comments
Reviewed 2 pull requests in 1 repository

Created an issue in openforcefield/openff-benchmark that received 3 comments

Workflow Component : Energy minimization with Psi4 (QM), OpenMM (MM)

Proposing a three-pronged approach: High-throughput (primary) QCSubmit->QCFractal(->QCEngine->GeomeTRIC->QCEngine->Psi4/OpenMM) output extractio…


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