Molecular Modelling Toolkit
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The Molecular Modelling Toolkit (MMTK) is an open-source software package written in Python, which performs common tasks in molecular modelling.[1]
since 28 April 2011[update]Template:Dated maintenance category (articles)Script error: No such module "Check for unknown parameters"., 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
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External links
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- Background information