Rheology workflow automates viscosity calculations in Tinker and Tinker-HP, suggesting parameter improvements.
We present RheoKit, a workflow that automates viscosity calculations via the Green–Kubo formalism in Tinker 25 and Tinker-HP. Additionally, we introduce new user-facing enhancements to Tinker 25 and Tinker-HP that expose stress tensor data upon request. We validate the implementation and workflow by calculating the viscosity of water, ethanol, isopropanol, and toluene using the AMOEBA polarizable force field. Our results confirm the accuracy of our implementation and suggest that AMOEBA may benefit from parameter tuning for improved experimental agreement.
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