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The TINKER molecular modeling software is a complete package for molecular mechanics and dynamics of molecules, especially polypeptides. TINKER has the ability to use any of several common parameter sets, such as AMBER/OPLS, CHARMM22, MM2/MM3, AMBER-95, ENCAD, MMFF-94, MM4 (last 2 in progress) and our own TINKER set. It also implements a variety of novel algorithms such as: a new distance geometry metrization method that is much faster than standard algorithms, Elber's reaction path methods, diffusion equation and density annealing global optimization via potential smoothing, multipole expansion treatment of electrostatics and polarizability, Eisenberg-McLachlan ASP and Macromodel GB/SA solvation, our own truncated Newton (TNCG) local optimizer, surface areas and volumes with derivatives, a simple free energy perturbation facility, normal mode analysis, minimization in torsional space, a new spherical energy cutoff method, reaction field treatment of long range electrostatics, and much more....

Current Version:   3.3

License Type:   Free

Home Site:

Source Code Availability:   Yes (from Home Site)

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   No

Targeted Platforms:

Platform independent Fortran, except for a couple of timing routines mentioned in the documentation.

Software/Hardware Requirements:

Fortran Compiler. TINKER was tested successfully under used f2c/gcc and g77 (under Linux). The TINKER distribution provides scripts to build the package on Linux/g77.

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