[MMTK] Announcement: Molecular Modeling Toolkit 2.0

Konrad Hinsen hinsen@cnrs-orleans.fr
Tue, 9 Nov 1999 14:41:35 +0100


Announcement: Version 2 of the Molecular Modeling Toolkit
=========================================================

The Molecular Modelling Toolkit (MMTK) is an Open Source program
library for molecular simulation applications. In addition to
providing ready-to-use implementations of standard algorithms, MMTK
serves as a code basis that can be easily extended and modified to
deal with standard and non-standard problems in molecular simulations.

MMTK's functionality includes

- 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


Version 2 contains many new features and enhancements compared to the
previous version 1.2 The most important ones are

- Ewald summation
- new algorithm for nonbonded list generation (faster and uses less memory)
- thermostat, barostat, and distance constraints (SHAKE) for MD
- support for nucleotide chains (DNA, RNA)
- deformation force field for normal mode calculations on big proteins
- much extended manual


For more information and for downloading, see the MMTK Web site at

   http://starship.python.net/crew/hinsen/MMTK/

or

   http://dirac.cnrs-orleans.fr/MMTK/

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