Tinker - Software Tools for Molecular Design

The Tinker molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for biopolymers. Tinker has the ability to use any of several common parameter sets, such as Amber (ff94, ff96, ff98, ff99, ff99SB, ff14SB, ff19SB), CHARMM (19, 22, 27, 36m), Allinger MM (MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA, OPLS-AA/L), Merck Molecular Force Field (MMFF94, MMFF94s), Liam Dang's polarizable models, AMOEBA polarizable atomic multipole force fields (2004, 2009, 2013, 2017, 2018), AMOEBA+ with charge penetration effects, and the new HIPPO (Hydrogen-like Interatomic Polarizable POtential) force field. Parameter sets for other force field models are under consideration for future releases.

The Tinker software contains a variety of interesting algorithms such as: flexible implementation of atomic multipole-based electrostatics with explicit dipole polarizability, various continuum solvation treatments including several generalized Born (GB/SA) models, generalized Kirkwood implicit solvation for AMOEBA, an interface to APBS for Poisson-Boltzmann calculations, efficient truncated Newton (TNCG) local optimization, surface areas and volumes with derivatives, free energy calculations via the Bennett Acceptance Ratio (BAR) method, normal mode vibrational analysis, minimization in Cartesian, torsional or rigid body space, symplectic RESPA multiple time step integration for molecular dynamics, velocity Verlet stochastic dynamics, pairwise neighbor lists and splined spherical energy cutoff methods, particle mesh Ewald (PME) summation for partial charges and polarizable multipoles, a novel reaction field treatment of long range electrostatics, fast distance geometry metrization with better sampling than standard methods, Elber's reaction path algorithm, potential smoothing and search (PSS) methods for global optimization, Monte Carlo Minimization (MCM) for efficient potential surface scanning, tools for fitting charge, multipole and polarization models to QM-based electrostatic potentials and more....

The current Tinker is a release of the Ponder Lab tool set for molecular mechanics and dynamics calculations. The code is written in transportable, extended Fortran 95 with full use of modules and dynamic memory allocation allowing Tinker to support very large molecular systems. Tinker also implements improved OpenMP parallelization throughout all compute intensive portions of the code. Additional major improvements include parallel neighbor list building and updating, reduction in the iterations needed to converge polarization via a PCG solver, AlphaShape molecular surface area and volume calculations, and reparameterizaton of Generalized Kirkwood and other implicit solvation models.

Changes from previous Tinker versions include new and updated force field parameter sets and numerous minor additions and bug fixes, many of them suggested by users of the package. Please note that as with prior new releases, this version is neither backward nor forward compatible with earlier versions of Tinker. In particular, older versions of parameter files should not be used with current executables and vice versa.

While we strongly suggest users switch to the latest Tinker with its many important new features and bug fixes, we provide download links below for stable historical versions: Tinker 8.11.3, Tinker 7.1.3, Tinker 6.3.3, Tinker 5.1.9 and Tinker 4.3. Tinker 6 and later releases are implemented in OpenMP parallel Fortran 95, while Tinker 4 and 5 are written in serial extended Fortran 77.

This distribution version of Tinker, with full source code, is licensed free of charge to academic research groups, government laboratories, and non-profit organizations. Use in commercial settings requires a commercial license, as described in the Tinker License Agreement found below.

Download links are provided in the bottom section of this web page. New releases of the package with additional features are generally placed here a few times per year as the code develops. Minor changes and bug fixes are updated in the distribution version as we finish testing them. The basic package has been used by the Ponder lab and hundreds of other groups around the world for several years and should be fairly robust. We ask you to notify us of any bugs, features you would like to see implemented, or major code extensions you add yourself.

Non-commercial users who make significant use of the software should complete and return by regular post or email the license form available below. The forms are used to aid us in convincing colleagues Tinker is used outside of Washington University, which helps us justify further development of the programs. We try to respond to email as time allows. Comments are always welcome and should be directed to Jay Ponder at ponder@dasher.wustl.edu.

Tinker is also available on Github! The TinkerTools organization maintains a full Github site at https://github.com/TinkerTools with complete source code for canonical Tinker and other packages in the Tinker software suite. The master repository on the Github site is updated frequently with new minor features and bug fixes. It the place to go for the latest revisions of the software. Prebuilt executables are available via "Releases" on the Tinker Github site.

Tinker is provided as a complete source distribution via the links below. After unpacking the distribution, you can build a set of Tinker executables on almost any machine with a Fortran compiler. Makefiles, a GNU autoconf configure script, as well as standalone scripts to compile, build object libraries, and link executables on a wide variety of machine-CPU-operating system combinations are provided.

If you wish to build the OpenMP-capable parallel version of Tinker, object libraries from the FFTW 3.3 Fourier transform package are required. The FFTW libraries must be available in the one of the locations searched by the Tinker Makefile prior to building Tinker executables. Optional Support for APBS Poisson-Boltzmann calculations within Tinker requires object libraries from the APBS 1.3 software package.

Pre-built Tinker executables for Linux, macOS, and Windows are also available for download below. All of these executables were built on Intel Core i7 CPUs. Linux executables were produced under Ubuntu 24.04 using the GNU gfortran 13.3 compiler. MacOS executables were built under Sequoia 15.6 with the GNU gfortran 14.2 compiler. Windows executables are from Windows 11 Pro using the MinGW version of the GNU gfortran 12.4 compiler. These executables should run on most recent vintage versions of the above operating systems, and can handle a maximum of 1 million atoms provided sufficient memory resources are available. Note we no longer provide pre-built executables for any 32-bit operating systems.

The provided executables are OpenMP capable, but do not support APBS or the Tinker-FFE interface. You will still need to have a copy of the complete Tinker distribution as it contains the parameter sets, examples, benchmarks, test files and documentation required to use the package.

Only a very few top-level portions of Tinker make any use of static memory allocation. However some of the executables can require a large memory (i.e., total of actual RAM and swap space/virtual memory) to handle large molecular systems. There are instructions available on the internet for increasing the size of the swap space/virtual memory under various versions of Linux and Windows. If a program fails with the message "insufficient virtual memory", "resource temporarily unavailable" or a "segmentation fault", then you may need to add swap space. MacOS increases the size of the swap space automatically as needed, and no such modifications are required.

Tinker-GPU is a software package built on top of the CPU version of Tinker, and intended to provide high performance on single NVIDIA GPU-based systems. The code is written in C++ with GPU extensions utilizing OpenACC and CUDA, and it links against the Fortran Tinker library. Tinker-GPU is available from the TinkerTools site on Github (https://github.com/TinkerTools/tinker-gpu/) with source code, documentation and instructions for building executables. At present, Tinker-GPU supports traditional biomolecular force fields including Amber, CHARMM and OPLS, as well as the AMOEBA, AMOEBA+ and HIPPO models developed by the Ponder lab and our collaborators.

Tinker Studio is a reimplementation of the prior Tinker-FFE, intended as a molecular modeling GUI for Tinker. Written largely in TypeScript, Tinker Studio aims to provide all the functionality and more of the original Java application within a modern, customizable and easily maintained package. Tinker Studio executables for Linux, macOS and Windows can be downloaded from the lower section of this web page as standalone installation kits.

Tinker Studio does not provide the full Tinker distribution. In order to access Tinker from within Tinker Studio, a separate installation of the Tinker package is required. Integration with Tinker, including the ability to interactively run Tinker calculations and to access molecule downloads from the PubChem, NCI and PDB databases, makes Tinker Studio a useful tool in both research and teaching environments. Tinker Studio will look for Tinker in a "tinker" folder in the user's home directory. If Tinker resides elsewhere, specify the location to Tinker Studio via the option on the Tinker Studio "Tinker" menu. Several molecular visualization programs including VMD, Avogadro, Jmol, MOLDEN, WebMO, and some PyMOL versions can also display Tinker files.

Tinker Studio for macOS is provided as a .dmg disk image file. The app has not yet been notarized by Apple. In order for Tinker Studio to run, the Apple Gatekeeper mechanism that prevents 3rd-party software from being used must be disabled. To disable Gatekeeper globally, invoke the command "sudo spctl --master-disable" in a terminal window with Admin privileges. The "sudo spctl --master-enable" command is used to reactivate Gatekeeper.

Tinker is available on the Google Play Store for a variety of Android devices via self-extracting installers implemented and maintained by Alan Liska of the J. Heyrovksy Institute of Physical Chemistry in Prague. Binaries and documentation are also available from the Mobile Chemistry Portal located at https://www.jh-inst.cas.cz/~liska/MobileChemistry.htm/.

We have big plans for the Tinker suite going forward. The program packages in the Tinker family are all under active development. Our future software development will focus on free energy calculations, major new sampling methods, enhanced crystal modeling capability, improved force field parameterization methods, additions to the AMOEBA model, and new force fields, including AMOEBA+ and HIPPO.

In addition to this site in the Jay Ponder lab, all Tinker-based codes are available from the TinkerTools Github site. Suggestions and comments regarding possible additions to Tinker or other codes in the Tinker family are always welcome. Of course, offers to help with the code are very much appreciated.

Tinker Summary Sheet

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Tinker License Agreement

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TinkerTools on GitHub

WEBSITE

Tinker User's Guide

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Tinker Logo Illustration

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Tinker Distribution Directory

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Force Field Parameter Sets

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Tinker Source Code Directory

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Tinker Package Distribution (GZIP, 80.8 Mb)

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Tinker Package Distribution (ZIP, 90.5 Mb)

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Tinker Executables for Linux (GZIP, 119.1 Mb)

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Tinker Executables for macOS (GZIP, 119.5 Mb)

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Tinker Executables for Windows (ZIP, 117.5 Mb)

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Equilibrated AMOEBA Water Boxes (GZIP, 25.0 Mb)

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Tinker Validation Suite for MMFF (GZIP, 7.75 Mb)

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Previous Release of Tinker 8.11.3 (GZIP, 73.3 Mb)

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Previous Release of Tinker 7.1.3 (GZIP, 28.7 Mb)

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Previous Release of Tinker 6.3.3 (GZIP, 20.5 Mb)

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Previous Release of Tinker 5.1.9 (GZIP, 14.1 Mb)

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Previous Release of Tinker 4.3 (GZIP, 7.5 Mb)

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Tinker Studio User's Guide

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Tinker Studio for Linux (AppImage, 126.8 Mb)

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Tinker Studio for Linux (.deb/Ubuntu, 98.9 Mb)

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Tinker Studio for macOS (Apple Silicon/ARM, 119.3 Mb)

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Tinker Studio for macOS (Intel, 121.3 Mb)

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Tinker Studio for Windows (.exe, 102.3 Mb)

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Tinker's "Molecular Mechanics" Logo Illustration by Jay Nelson. Courtesy of Prof. Robert Paine, Chemistry Department, University of New Mexico.

Early development of Tinker was supported by Awards DBI 9808317, MCB 0344670 and CHE 0535675 from the National Science Foundation, and NIH Grant R01 GM58712 from the United States National Institutes of Health. Recent funding of the Tinker software and AMOEBA polarizable force has been provided by NSF Awards CHE 1152823 and CHE 1265731, and by NIH Grants R01 GM106137 and R01 GM 114237.

Any opinions, findings, and conclusions or recommendations expressed in the Tinker Molecular Modeling package are those of the authors and do not reflect the views of either the National Science Foundation or the National Institutes of Health.