Software:Molecular Modelling Toolkit

From HandWiki
MMTK
Original author(s)Konrad Hinsen
Initial release4 January 2000; 24 years ago (2000-01-04)
Stable release
2.7.4 / 28 April 2011; 13 years ago (2011-04-28)
Written inPython, C
Operating systemCross-platform
TypeBioinformatics
Websitedirac.cnrs-orleans.fr/MMTK/

The Molecular Modelling Toolkit (MMTK) is an open-source software package written in Python, which performs common tasks in molecular modelling.[1]

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(As of April 2011), MMTK consists of about 18,000 lines of Python code, 12,000 lines of hand-written C code, and some machine-generated C code.

Features

  • construction of molecular systems, with special support for proteins and nucleic acids
  • infinite systems or periodic boundary conditions (orthorhombic elementary cells)
  • common geometrical operations on coordinates
  • rigid-body fits
  • visualization using external PDB and VRML viewers; animation of dynamics trajectories and normal modes
  • the AMBER 94 force field, with several options for handling electrostatic interactions
  • a deformation force field for fast normal mode calculations on proteins
  • energy minimization (steepest descent and conjugate gradient)
  • molecular dynamics (with optional thermostat, barostat, and distance constraints)
  • normal mode analysis
  • trajectory operations
  • point charge fits
  • molecular surface calculations
  • interfaces to other programs

See also

  • Software for molecular mechanics modelling

References

  1. Hinsen K (2000). "The Molecular Modeling Toolkit: A New Approach to Molecular Simulations". J. Comput. Chem. 21 (2): 79–85. doi:10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B. 

External links