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Caitlin Bannan bannanc

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I'm a Ph.D. candidate with the @MobleyLab at UCI. My research focuses on automating chemical perception for force fields with @openforcefield

Mobley Group, University of California, Irvine
Irvine, CA
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https://mobleylab.org/people/caitlin-bannan/

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MobleyLab/chemper

Repository for Chemical Perception Sampling Tools

Python 5 1
openforcefield/openforcefield

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 48 7
openforcefield/smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

Python 9 4
MobleyLab/SAMPL6

Challenge inputs and details for the SAMPL6 challenge

Python 20 14

254 contributions in the last year

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First issue First repository Joined GitHub

March 2019

bannanc has no activity yet for this period.

February 2019

Created a pull request in openforcefield/smirnoff99Frosst that received 5 comments

Update README with new Version information and change to cc-by-4.0 license

This PR adds the new version 1.0.8 to the README and updates the zenodo link to that DOI.

+398 −20 • 5 comments

[WIP] makes protein SMIRNOFF Feb 13

Fix human error in order of smirnoff parameters Feb 14

Fix human error in order of sigma/epsilon for polar hydrogens. Feb 14

Created an issue in openforcefield/openforcefield that received 10 comments

Make all offxml files compatible

@ChayaSt attempted to run the example from the README and was running into a weird error, that initially I wasn't able to replicate, but then tried…

10 comments

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