Tinker 8: Software Tools for Molecular Design

Joshua A Rackers; Zhi Wang; Chao Lu; Marie L Laury; Louis Lagardère; Michael J Schnieders; Jean-Philip Piquemal; Pengyu Ren; Jay W Ponder

doi:10.1021/acs.jctc.8b00529

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Tinker 8: Software Tools for Molecular Design

Journal article

Peer reviewed

Tinker 8: Software Tools for Molecular Design

Joshua A Rackers, Zhi Wang, Chao Lu, Marie L Laury, Louis Lagardère, Michael J Schnieders, Jean-Philip Piquemal, Pengyu Ren and Jay W Ponder

Journal of chemical theory and computation, Vol.14(10), pp.5273-5289

10/09/2018

DOI: 10.1021/acs.jctc.8b00529

PMCID: PMC6335969

PMID: 30176213

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Abstract

The Tinker software, currently released as version 8, is a modular molecular mechanics and dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with OpenMP extensions. It supports a wide variety of force fields, including polarizable models such as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field. The package runs on Linux, macOS, and Windows systems. In addition to canonical Tinker, there are branches, Tinker-HP and Tinker-OpenMM, designed for use on message passing interface (MPI) parallel distributed memory supercomputers and state-of-the-art graphical processing units (GPUs), respectively. The Tinker suite also includes a tightly integrated Java-based graphical user interface called Force Field Explorer (FFE), which provides molecular visualization capabilities as well as the ability to launch and control Tinker calculations.

Details

Title: Subtitle: Tinker 8: Software Tools for Molecular Design
Creators: Joshua A Rackers - Program in Computational & Molecular Biophysics
Zhi Wang - Department of Chemistry
Chao Lu - Department of Chemistry
Marie L Laury - Department of Chemistry
Louis Lagardère - Laboratoire de Chimie Théorique
Michael J Schnieders - The University of Iowa
Jean-Philip Piquemal - Laboratoire de Chimie Théorique
Pengyu Ren - Department of Biomedical Engineering
Jay W Ponder - Department of Chemistry
Resource Type: Journal article
Publication Details: Journal of chemical theory and computation, Vol.14(10), pp.5273-5289
DOI: 10.1021/acs.jctc.8b00529
PMID: 30176213
PMCID: PMC6335969
NLM abbreviation: J Chem Theory Comput
ISSN: 1549-9618
eISSN: 1549-9626
Publisher: American Chemical Society
Grant note: DOI: 10.13039/100000057, name: National Institute of General Medical Sciences, award: R01 GM106137, R01 GM114237
Language: English
Date published: 10/09/2018
Academic Unit: Roy J. Carver Department of Biomedical Engineering; Biochemistry and Molecular Biology
Record Identifier: 9984024551102771

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