Scientific Developer II at OpenEye Scientific Software(@oess). Previous student with @MobleyLab and @openforcefield.
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OpenEye Scientific Software
- Santa Fe, NM
- @caitlin_bannan
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MobleyLab/chemper
MobleyLab/chemper PublicRepository for Chemical Perception Sampling Tools
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openforcefield/openff-toolkit
openforcefield/openff-toolkit PublicThe Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
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openforcefield/smirnoff99Frosst
openforcefield/smirnoff99Frosst PublicA general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
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samplchallenges/SAMPL6
samplchallenges/SAMPL6 PublicChallenge inputs, details, and results for the SAMPL6 series of challenges
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