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University of California San Diego
- San Diego
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11:05
(UTC -07:00) - in/liangyue-willa-wang
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alphas-quicksteps
alphas-quicksteps PublicFit atomic polarizabilities using SMARTS patterns to reference QM ESP data.
Python
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factorpol-benchmarks-scripts
factorpol-benchmarks-scripts PublicScripts to set up and run benchmarking calculations using factorpol electrostatic model.
Python
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openff-recharge
openff-recharge PublicForked from openforcefield/openff-recharge
An automated framework for generating optimized partial charges for molecules. Modifying some modules to include direct polarization.
Python
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GilsonLabUCSD/pAPRika
GilsonLabUCSD/pAPRika PublicAdvanced toolkit for binding free energy calculations
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