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1. Scalable-Electrolyte-Simulation Scalable-Electrolyte-Simulation Public

   This repository contains the data and scripts necessary to reproduce the results presented in the paper: **"Scalable molecular simulation of electrolyte solutions with quantum chemical accuracy"** …

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2. KcsA-SF_Orb-d3-v2 KcsA-SF_Orb-d3-v2 Public

   Input files and scripts to simulate the selectivity filter of the KcsA potassium ion channel with the Orb-d3-v2 universal neural network potential.

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3. CAII-Orb-d3-v2 CAII-Orb-d3-v2 Public

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4. orb-models orb-models Public

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5. exponential-fitter exponential-fitter Public

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6. LiCl-CG LiCl-CG Public

   Coarse grain/continuum solvent model molecular simulation of aqueous lithium chloride

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