GROMOS96 release

Alexandre Bonvin abonvin at igc.chem.ethz.ch
Fri Dec 13 01:01:04 EST 1996


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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 ?
****************

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.





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