Tinker (software)


Tinker, stylized as TINKER, is a computer software application for molecular dynamics simulation with a complete and general package for molecular mechanics and molecular dynamics, with some special features for biopolymers. The core of the package is a modular set of callable routines which allow manipulating coordinates and evaluating potential energy and derivatives via straightforward means.
Tinker works on Windows, OS X, Linux and Unix. The source code is available free of charge under a restrictive license. The code is written in portable FORTRAN 77, FORTRAN 95 or CUDA with common extensions, and some C.
Core developers are: 1) , at the Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri. Laboratory head Ponder is Full Professor of Chemistry , at the Department of Biomedical Engineering University of Texas in Austin, Austin, Texas. Laboratory head Ren is Full Professor of Biomedical Engineering; 3) at Laboratoire de Chimie Théorique, Department of Chemistry, Sorbonne University, Paris. Research team head Piquemal is Full Professor of Theoretical Chemistry.

Features

The Tinker package is based on 3 codes: i) for Tinker's use with GPus; iii) for massively parallel MPI applications on CPus and Xeon Phi. Tinker-HP received the 2018 in High Performance Computing.
Programs are provided to perform many functions including:
  1. energy minimizing over Cartesian coordinates, torsional angles, or rigid bodies via conjugate gradient, variable metric or a truncated Newton method
  2. molecular, stochastic, and rigid body dynamics with periodic boundaries and control of temperature and pressure
  3. normal mode vibrational analysis
  4. distance geometry including an efficient random pairwise metrization
  5. building protein and nucleic acid structures from sequence
  6. simulated annealing with various cooling protocols
  7. analysis and breakdown of single point potential energies
  8. verification of analytical derivatives of standard and user defined potentials
  9. location of a transition state between two minima
  10. full energy surface search via a Conformation Scanning method
  11. free energy calculations via free energy perturbation or weighted histogram analysis
  12. fitting of intermolecular potential parameters to structural and thermodynamic data
  13. global optimizing via energy surface smoothing, including a Potential Smoothing and Search method

    License