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GROMOS(TM) 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.

Current Version:   96

License Type:   The code is made available at nominal cost to academic uses.

Home Site:

Source Code Availability:   Yes

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   No

Targeted Platforms:

GROMOS96 is entirely written in standard Fortran 77 and will run on a wide variety of Unix platforms, including Linux. As well as a generic version of the code, optimised source code for shared memory parallel SGI machines (Power Challenge) and vectorized code for (single processor) Cray machines is also provided.

Software/Hardware Requirements:

Fortran 77 Compiler such as f2c. There were problems related with the size of some objects when compiled with older version of g77. Using g77 0.5.20 / gcc, GROMOS compiled with problem (but without improvement in terms of performance, size or compilation time with respect to f2c / gcc). Faster machines are better.

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