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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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Pinned repositories

openforcefield/smarty
Chemical perception tree automated exploration tool.

Python 12 6
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 43 6
openforcefield/smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

Python 8 4
MobleyLab/chemper
Repository for Chemical Perception Sampling Tools

Python 4 1

279 contributions in the last year

Contribution activity

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First issue First repository Joined GitHub

February 2019

Created a pull request in MobleyLab/chemper that received 1 comment

[WIP] makes protein SMIRNOFF

This PR will be open as a way to show my progress while I attempt to use chemper to convert ff14SB to the SMIRNOFF format. For now, there is just a…

+51 −0 • 1 comment

Fix human error in order of smirnoff parameters Feb 14
Update README with new Version information 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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