TINKER Molecular Modeling

TINKER - Software Tools for Molecular Design

Current Major Version: TINKER 8.1

Release Date: February 2017

Minor Version: 8.1.2 (February 17, 2017)


    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), CHARMM (19, 22, 22/CMAP), Allinger MM (MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA), Merck Molecular Force Field (MMFF), Liam Dang's polarizable model, and the AMOEBA (2004, 2009, 2013) polarizable atomic multipole force field. Parameter sets for other widely-used force fields are under consideration for future releases.

    The TINKER package 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....

Current Release

    TINKER 8 is a major new release of the Ponder Lab tool set for molecular mechanics and dynamics calculations. An important change in this new version is the switch from old-style common blocks to Fortran modules. Use of modules and greatly increased use of dynamic memory allocation means TINKER can now support very large molecular systems. TINKER 8 also implements improved OpenMP parallelization throughout many parts of the code. Additional big improvements include parallel neighbor list building and updating, and big reduction in iteration needed to converge AMOEBA polarization via an efficient PCG solver. Other changes from the previous TINKER version 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, version 8 is neither backward nor forward compatible with earlier versions of TINKER. In particular, older versions of parameter files should not be used with TINKER 8 executables and vice versa.


    This distribution version of TINKER, with full source code, is made available free of charge to anyone who wants it. Download links are provided in the bottom section of this web page. Major new releases of the package with additional features are generally placed on this site during February, June and October. Minor changes and bug fixes are added to the distribution version as we finish testing them. The basic package has been used by the Ponder lab and others at Washington University for several years and should be fairly robust. All we ask is that you notify us of any bugs, features you would like to see implemented, or major code extensions that you add yourself.

    If you make significant use of the package, please complete and return by regular post the license form available with the full distribution and via a link below. These forms are used to aid in convincing colleagues that TINKER is used outside of Washington University. They help us justify further development of the programs. We try to respond to email as time allows. Comments and questions are always welcome and should be directed to Jay Ponder at ponder@dasher.wustl.edu.


    TINKER 8 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. Scripts to compile, build object libraries, and link executables on a wide variety of machine-CPU-operating system combinations are included with the distribution. A standard Makefile is also provided, as well as configure scripts for use with GNU autoconf.

    If you wish to build the OpenMP-capable parallel version of TINKER, object libraries from the FFTW 3.3 Fourier transform package are required. 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. They should run on most recent vintage machines using the above operating systems, and can handle a maximum of 1 million atoms provided sufficient memory is available. The Linux executables require at least glibc-2.6 or later. Note starting with TINKER 8, we no longer provide pre-built executables for 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 needed to use the package.

    Only a few portions of TINKER still make 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 such modifications are not needed to use TINKER on a Macintosh.

Force Field Explorer Graphical Interface

    Force Field Explorer (FFE) is a Java-based GUI for the TINKER package. The original version of FFE was written by Michael Schnieders (Biomedical Engineering, University of Iowa), and it was revised by Brendan McMorrow in the Ponder Lab during summer 2015. FFE for Linux, MacOS and Windows can be downloaded from the lower section of this web page as "installation kits" containing the FFE GUI and an FFE-enabled version of TINKER. FFE requires a 64-bit CPU and operating system; 32-bit systems are not supported

    There is an additional issue specific to use of FFE on Macintosh. MacOS 10.8 and later has a security feature called Gatekeeper that keeps applications not obtained from the App Store or Apple identified developers from being opened. Gatekeeper is enabled by default, and will result in the (incorrect!) error message: "Molecular Tools Installer.app is damaged and can't be opened." To turn off Gatekeeper, go to the panel System Preferences > Security & Privacy > General, and set "Allow apps downloaded from:" to "Anywhere". This will require an Administrator account, and must be done before invoking the FFE installer kit. Once FFE is installed and has been launched for the first time, you can set the System Preference back to its prior value.

    We note that other visualization programs (such as VMD, MOLDEN, and some versions of PyMOL) can also read and display TINKER structure and MD trajcetory files. For serious work, we recommend using the latest "command line" version of TINKER for numerical calculations, and then using FFE or another visualization program to view the results.

OpenMM Support

    OpenMM is a molecular modeling library developed at Stanford University. It supports the AMOEBA force field, and supplies CUDA code implementing AMOEBA on NVIDIA GPUs. On this site we provide code interfacing the TINKER molecular dynamics program with OpenMM. The source code and Makefile needed to build an OpenMM-enabled DYNAMIC executable is available below for download. The Makefile assumes OpenMM 7.1 or later is already installed and a CUDA-capable graphics card is present. Depending upon the size of the system being simulated and the type of GPU card available, the OpenMM-based TINKER dynamics can run up to 15 times faster than the standard CPU-based version.

Future Development

    We have big plans for the TINKER package going forward. The next version of TINKER is already in the early design stage, and will include additional programs and features for free energy calculations, major new sampling methods, enhanced crystal modeling capability, more and better tools for force field parameterization, and some anticipated new energy components to enhance the accuracy and generality of AMOEBA. The existing work to augment TINKER for use on GPU-based systems via OpenMM, and under MPI parallelization via TINKER-HP will continue. Suggestions and comments regarding other possible additions to TINKER are always welcome. Of course, offers to provide or help write code are even better....

    While we strongly suggest users switch to TINKER 8 with its many important new features and bug fixes, we provide download links below for prior stable versions, TINKER 7.1.3, TINKER 6.3.3, TINKER 5.1.9 and TINKER 4.3. TINKER 6 and later is OpenMP parallel and written in Fortran 95, while TINKER 4 and 5 are in serial, extended Fortran 77.

TINKER Downloads

TINKER Summary Sheet


TINKER License Agreement


TINKER Wiki Site


TINKER User's Guide


TINKER Logo Illustration


TINKER Distribution Directory


Force Field Parameter Sets


TINKER Source Code Directory


TINKER Complete Distribution (GNU gzip, 32.7 Mb)


TINKER Complete Distribution (Windows zip, 35.0 Mb)


TINKER Executables for 64-bit Linux (GNU gzip, 69.2 Mb)


TINKER Executables for MacOS (GNU gzip, 69.3 Mb)


TINKER Executables for 64-bit Windows (Windows zip, 69.7 Mb)


Validation Suite for MMFF in TINKER (GNU gzip, 5.7 Mb)


TINKER Interface Code for OpenMM 7.1 (GNU gzip, 50.4 Kb)


Previous Release (TINKER 7.1.3, GNU gzip, 28.7 Mb)


Previous Release (TINKER 6.3.3, GNU gzip, 20.5 Mb)


Previous Release (TINKER 5.1.9, GNU gzip, 14.1 Mb)


Previous Release (TINKER 4.3, GNU gzip, 7.5 Mb)


Force Field Explorer User's Guide


Force Field Explorer for 64-bit Linux (GNU gzip, 242.1 Mb)


Force Field Explorer for MacOS (DMG Image, 233.7 Mb)


Force Field Explorer for 64-bit Windows (Windows zip, 235.4 Mb)


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

    Prior development of TINKER was supported by Awards DBI 9808317, MCB 0344670 and CHE 0535675 from the National Science Foundation, and NIH R01 GM58712 from the United States National Institutes of Health. Continued development of the TINKER software and AMOEBA polarizable force field is funded by NSF Awards CHE 1152823 and CHE 1265731, and by NIH R01 GM106137.

    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.

Last Update: February 17, 2017
Maintainer: ponder@dasher.wustl.edu (sendmail)