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

Frédéric Célerse, Louis Lagardere, Étienne Derat, Jean-Philip Piquemal
2019 unpublished

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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.
doi:10.26434/chemrxiv.7771112 fatcat:su7smg3dr5ftbn6qsgsm3hzkrm
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Frédéric Célerse, Louis Lagardere, Étienne Derat, Jean-Philip Piquemal. "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems." (2019)