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  • Arctic Code Vault Contributor

Organizations

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

Pinned

  1. The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    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

Dec Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Mon Wed Fri

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…

3 comments

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