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Abstract
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.
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
24 April 2019, Version 2
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.
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Now Published
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems [opens in a new tab]
Frédéric Célerse, Louis Lagardère, Etienne Derat, Jean-Philip Piquemal journal article
Journal of Chemical Theory and Computation , Volume 15, Issue 6
Online publication date: May 06, 2019
Version History
Apr 24, 2019 Version 2
Version Notes
version 1.0
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Author’s competing interest statement
No conflict of interest