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

28 February 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

Molecular Dynamics
polarizable force fields
AMOEBA force field
steered molecular dynamics

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