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TINKER

Washington University

Molecular modeling software for molecular mechanics and dynamics

http://dasher.wustl.edu/tinker/

Summary Assembled by Curation Team

Software: Simulation Application
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. The TINKER package includes a variety of 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 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, and a novel reaction field treatment of long range electrostatics.
Development Stage	5 - Production/Stable
Keywords
License	Other - not listed here
Resources with Similar Function
Related Resources	NAST VMD GROMACS LAMMPS Molecular Dynamics Simulator Amber - Molecular Dynamics Amber Force Fields CHARMM NAMD Search Google

Last Updated on: May 28, 2008 Page hits 208, Clicks 99, Version 4 (4)

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