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Molecular Modelling Toolkit

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Title: Molecular Modelling Toolkit  
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Subject: List of toolkits, Python software
Publisher: World Heritage Encyclopedia

Molecular Modelling Toolkit

Original author(s) Konrad Hinsen
Initial release 4 January 2000 (2000-01-04)
Stable release 2.7.4 / 28 April 2011 (2011-04-28)
Written in Python, C
Operating system Cross-platform
Type Bioinformatics
Website //

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

As of 28 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 1
  • See also 2
  • References 3
  • External links 4


  • 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


  1. ^ a b Hinsen K (2000). "The Molecular Modeling Toolkit: A New Approach to Molecular Simulations". J. Comp. Chem. 21 (2): 79–85.  

External links

  • Official website
  • Background information
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