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