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Tinker 8: Software Tools for Molecular Design

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 Applicatons (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 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.
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Submitted on : Friday, June 22, 2018 - 9:48:12 AM
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Joshua Rackers, Zhi Wang, Chao Lu, Marie Laury, Louis Lagardere, et al.. Tinker 8: Software Tools for Molecular Design. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (10), pp.5273-5289. ⟨10.1021/acs.jctc.8b00529⟩. ⟨hal-01820747⟩



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