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** A N N O U C I N G T H E R E L E A S E O F **
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** G R O M O S 9 6 **
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For general information on GROMOS and information on how to
get GROMOS96 visit the GROMOS home page at
http://igc.ethz.ch/gromos
or contact us at
BIOMOS b.v
Laboratory of Physical Chemistry
ETH Zentrum
CH-8092 Zuerich
Phone : +41.1.632 5501
Fax : +41.1.632 1039
e-mail: biomos at igc.phys.chem.ethz.ch
What is GROMOS ?
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GROMOS is a general-purpose molecular dynamics computer simulation
package for the study of biomolecular systems. Its purpose is threefold:
- Simulation of arbitrary molecules in solution or crystalline state by
the method of molecular dynamics (MD), stochastic dynamics (SD) or
the path-integral method.
- Energy minimisation of arbitrary molecules.
- Analysis of conformations obtained by experiment or by computer simulation.
The simulation package comes with the GROMOS force field (proteins,
nucleotides, sugars, etc.) the quality of which should be judged from
the scientific literature concerning its application to chemical and
physical systems, ranging from glasses and liquid crystals to polymers
and crystals and solutions of biomolecules.
Interesting applications of GROMOS96 (the latest version of GROMOS) are:
- prediction of the dependence of a molecular conformation on the type
of environment (water, methanol, chloroform, DMSO, apolar solvent,
crystal, etc.);
- calculation of relative binding constants by evaluating free energy
differences between various molecular complexes using thermodynamic
integration, perturbation and extrapolation;
- prediction of energetic and structural changes caused by modification
of amino acids in enzymes or of base pairs in DNA;
- derivation of three-dimensional (3D) molecular structure on the basis
of NMR data by using restrained MD techniques including time-averaged
distance- and J-value restraining;
- dynamic modelling of molecular complexes by searching configuration
space using MD or SD in 3- or 4-dimensions, soft-core interaction,
local elevation search;
- prediction of properties of materials under extreme conditions of
temperature and pressure, which may be experimentally inaccessible.
