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Wikipedia / Molecular Modelling Toolkit

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

, 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

References