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TINKER For Mac

4.2/5 5
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TINKER - A complete and general package for molecular modeling.. #Molecular model  #Molecular mechanics  #Molecular dynamics  #Molecule  #Model  #Mechanics  

Description

changelog

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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 and ff99), CHARMM (19 and 27), Allinger MM (MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA and OPLS-AA/L), Liam Dang's polarizable potentials, and our own AMOEBA polarizable atomic multipole force field. Parameter sets for other standard force fields such as GROMOS, UFF, ENCAD and MM4 are under consideration for future releases.

The TINKER package includes a variety of novel algorithms such as a new distance geometry metrization method that has greater speed and better sampling than standard methods, Elber's reaction path methods, several of our Potential Smoothing and Search (PSS) methods for global optimization, an efficient potential surface scanning procedure, a flexible implementation of atomic multipole-based electrostatics with explicit dipole polarizability, a selection of continuum solvation treatments including several variants of the generalized Born (GB/SA) model, an efficient truncated Newton (TNCG) local optimizer, surface areas and volumes with derivatives, a simple free energy perturbation facility, normal mode analysis, minimization in Cartesian, torsional or rigid body space, velocity Verlet stochastic dynamics, an improved spherical energy cutoff method, Particle Mesh Ewald summation for partial charges and regular Ewald for polarizable multipoles. TINKER has many more other options among which a novel reaction field treatment of long range electrostatics and the enumeration could go on and on.

What's new in TINKER 4.2:

  • The release of TINKER version 4.2 coincides with a greatly improved version of the Force Field Explorer (FFE) visualization program and GUI.
  • This major new release of FFE contains significant improvements in many areas such as stability, feature set and integration with TINKER.
  • Further information is available from the FFE web site linked below.
  • Other changes from the last TINKER version include the initial public release of a complete AMOEBA protein force field parameter set, and numerous minor additions and bug fixes, many of them suggested by users of the package.
Read the full changelog
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TINKER 4.2

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  runs on:
Mac OS X or later (PPC & Intel)
  file size:
25.2 MB
  3 screenshots:
TINKER - screenshot #1TINKER - screenshot #2TINKER - screenshot #3
  main category:
Math/Scientific
  developer:
  visit homepage