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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 manipulaing coordinates and evaluating potential energy and derivatives via straightforward means. Tinker works on Windows, Mac, and Unix-Linux and its source code is available free of charge under a restrictive license. The code was written in FORTRAN 77 with common extensions and some C. The code is maintained by Jay Ponder at the Washington University School of Medicine. ==Features== Programs are provided to perform many functions including: # energy minimization over Cartesian coordinates, torsional angles or rigid bodies via conjugate gradient, variable metric or a truncated Newton method; # molecular, stochastic, and rigid body dynamics with periodic boundaries and control of temperature and pressure; # normal mode vibrational analysis; # distance geometry including an efficient random pairwise metrization; # building protein and nucleic acid structures from sequence; # simulated annealing with various cooling protocols; # analysis and breakdown of single point potential energies; # verification of analytical derivatives of standard and user defined potentials; # location of a transition state between two minima; # full energy surface search via a "Conformation Scanning" method; # free energy calculations via free energy perturbation or weighted histogram analysis; # fitting of intermolecular potential parameters to structural and thermodynamic data; and # global optimization via energy surface smoothing, including a "Potential Smoothing and Search" (PSS) method. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Tinker (software)」の詳細全文を読む スポンサード リンク
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