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| Chemistry, Biology & Related
GROMOS(TM) is a general-purpose molecular dynamics computer simulation package for the study of
biomolecular systems. Its purpose is threefold:
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.
- 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.
Current Version: 96
License Type: The code is made available at nominal cost to academic uses.
Source Code Availability: Yes
Available Binary Packages:
- Debian Package: No
- RedHat RPM Package: No
- Other Packages: No
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
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 184.108.40.206, GROMOS compiled with problem (but without improvement in terms of performance, size
or compilation time with respect to f2c / gcc).
Faster machines are better.
http://igc.ethz.ch (The van Gunsteren group)
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