MD3GLUE
Molecular Dynamics Simulation
MD3GLUE
is a FORTRAN90 program which
is the fourth of a series of programs that show
a typical molecular dynamics simulation.
MD3GLUE is a somewhat more sophisticated version of MD3.
In particular, the program a many-body "glue" potential instead
of the Lenndard-Jones potential.
Usage:
-
md3glue < md3glue.inp > md3glue.out
-
reads the input file md3glue.inp, and writes the output
to md3glue.out. Also expects to read a file with a
name like sample0.txt (specified in the input file)
with initial point locations, and will write an output
file with a name like sample1.txt containing the
updated point locations.
Languages:
MD3GLUE is available in
a FORTRAN90 version.
Related Programs:
CRYSTAL_COORDINATES,
a FORTRAN90 program which
can be used to generate suitable coordinates for a set
of molecules in a rectangular slab. This data can be used
as the initial data by MD3GLUE.
MD_OPENMP,
a FORTRAN90 program which
carries out a molecular dynamics simulation using OpenMP.
MD1,
a FORTRAN90 program which
is a simpler version of MD2.
MD2,
a FORTRAN90 program which
is a molecular dynamics simulation program.
MD3,
a FORTRAN90 program which
is a molecular dynamics simulation program.
MDBNCH,
a FORTRAN77 program which
is a benchmark molecular simulation calculation.
Reference:
-
Matthew Allen, Dominic Tildesley,
Computer Simulation of Liquids,
Oxford University Press, 1987,
ISBN: 0198556454,
LC: QC145.2.
-
Furio Ercolessi,
A Molecular Dynamics Primer.
-
David Fincham, BJ Ralston,
Molecular Dynamics Simulation Using the Cray-1 Vector Processor,
Computer Physics Communications,
Volume 23, pages 127-134, 1981.
-
Dennis Rapaport,
An Introduction to Interactive Molecular-Dynamics Simulation,
Computers in Physics,
Volume 11, Number 4, July/August 1997, pages 337-347.
-
Dennis Rapaport,
The Art of Molecular Dynamics Simulation,
Cambridge University Press, 2004,
ISBN: 0521825687.
Source Code:
Examples and Tests:
List of Routines:
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PARTICLES is a module for atom property data.
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SIMULATION_CONTROL is a module for simulation control data.
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POTENTIAL is a module with the parameters of the Lennard-Jones potential.
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STATISTICS is a module with statistical quantities.
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MAIN is the main program for the MD1 molecular dynamics program.
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INITIALIZE controls the initialization procedure.
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READ_SAMPLE reads the initial sample from file unit 1.
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READ_INPUT reads the parameters controlling the simulation.
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INITIAL_PRINTOUT prints information on the run parameters.
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EVOLVE_SAMPLE controls the time evolution of the system.
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REFOLD_POSITIONS folds exiting particles back into the box.
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COMPUTE_FORCES computes the forces on atoms.
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COMPUTE_TEMPERATURE updates the kinetic energy and computes temperature.
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TERMINATE carries out the termination procedures.
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PRINT_STATISTICS prints statistics from the calculation.
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TIMESTAMP prints the current YMDHMS date as a time stamp.
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WRITE_SAMPLE writes the final sample to file unit 2.
You can go up one level to
the FORTRAN90 source codes.
Last revised on 28 October 2005.