RheoKit: A Workflow for Green-Kubo Viscosity Analysis in Tinker and Tinker-HP.

Authors

Daniel Relix, Hedieh Torabifard

Published in

The journal of physical chemistry. B. Volume 130. Issue 33. Pages 8434-8441. Aug 20, 2026.

Abstract

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.

PMID:
42622274
Bibliographic data and abstract were imported from PubMed on 20 Aug 2026.

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