Molecular Modelling Toolkit
 | |
| Original author(s) | Konrad Hinsen |
|---|---|
| Stable release | 2.7.4
/ 28 April 2011 |
| Written in | Python, C |
| Operating system | Cross-platform |
| Type | Bioinformatics |
| Website | dirac |
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[update], 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
- ^ Hinsen K (2000). "The Molecular Modeling Toolkit: A New Approach to Molecular Simulations". J. Comp. Chem. 21: 79–85. doi:10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B.
External links
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