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Theoretical and Computational Chemistry

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

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.

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version 1.0

Content

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
Feb 28, 2019 Version 1

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License

CC logo BY logo NC logo ND logo
The content is available under CC BY NC ND 4.0 License CreativeCommons.org [opens in a new tab]

DOI

10.26434/chemrxiv.7771112.v2
D O I: 10.26434/chemrxiv.7771112.v2 [opens in a new tab]

Author’s competing interest statement

No conflict of interest

Keywords

Molecular Dynamics
polarizable force fields
AMOEBA force field
steered molecular dynamics

Publication

This content is an early or alternative research output and has not been peer-reviewed at the time of posting.