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@MobleyLab

Popular repositories

  1. alchemical-analysis

    Forked from MobleyLab/alchemical-analysis

    Python 1

  2. gbff

    Forked from choderalab/gbff

    Tools for Bayesian forcefield development

    Python

  3. mdtraj

    Forked from mdtraj/mdtraj

    A modern, open library for the analysis of molecular dynamics trajectories

    Python

  4. ParmEd

    Forked from swails/ParmEd

    Parameter/topology editor and molecular simulator

    Python

  5. open-forcefield-data

    Forked from openforcefield/open-forcefield-data

    Datasets for open forcefield parameterization and development

    Jupyter Notebook

  6. benchmarkset

    Benchmark sets for alchemical free energy calculations

657 contributions in the last year

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Contribution activity

February 2019

Created a pull request in openforcefield/openforcefield that received 1 comment

Fix human error in order of sigma/epsilon for polar hydrogens.

This fixes part of #175 -- due to human error on my part, polar hydroxyl hydrogens had their (minuscule) sigma/epsilon parameters swapped in the ma…

+132 −131 1 comment

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