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Updated: Nov 8, 2025

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Virial Based Berendsen Barostat on GPUs using AMOEBA in Tinker-OpenMM

Matthew Harger1, Pengyu Ren1

  • 1Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas, 78712, United States.

Results in Chemistry
|April 19, 2021
PubMed
Summary

Tinker-OpenMM now calculates the internal virial for AMOEBA force fields on GPUs, enabling pressure control. This breakthrough allows for more accurate molecular dynamics simulations and the integration of advanced barostats.

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