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Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

preprint
revised on 24.04.2019 and posted on 24.04.2019 by Frédéric Célerse, Louis Lagardere, Étienne Derat, Jean-Philip Piquemal
This paper is dedicated to the massively parallel implementation of Steered Molecular Dynamics in the Tinker-HP softwtare. It allows for direct comparisons of polarizable and non-polarizable simulations of realistic systems.

History

Email Address of Submitting Author

jean-philip.piquemal@sorbonne-universite.fr

Institution

Sorbonne Université

Country

France

ORCID For Submitting Author

0000-0001-6615-9426

Declaration of Conflict of Interest

No conflict of interest

Version Notes

version 1.0

Exports