MD3
Molecular Dynamics Simulation


MD3 is a FORTRAN90 program which is the third of a series of programs that show a typical molecular dynamics simulation.

MD3 is a somewhat more sophisticated version of MD2. In particular, the program uses Verlet neighbor lists, with an automatic list update.

Usage:

md3 < md3.inp > md3.out
reads the input file md3.inp, and writes the output to md3.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:

MD3 is available in a FORTRAN90 version.

Related Programs:

CRYSTAL_COORDINATES, is 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 MD3.

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.

MD3GLUE, a FORTRAN90 program which is a molecular dynamics simulation program.

MDBNCH, a FORTRAN77 program which is a benchmark molecular simulation calculation.

Reference:

  1. Matthew Allen, Dominic Tildesley,
    Computer Simulation of Liquids,
    Oxford University Press, 1987,
    ISBN: 0198556454,
    LC: QC145.2.
  2. Furio Ercolessi,
    A Molecular Dynamics Primer.
  3. David Fincham, BJ Ralston,
    Molecular Dynamics Simulation Using the Cray-1 Vector Processing Computer,
    Computer Physics Communications,
    Volume 23, pages 127-134, 1981,
  4. Dennis Rapaport,
    An Introduction to Interactive Molecular-Dynamics Simulation,
    Computers in Physics,
    Volume 11, Number 4, July/August 1997, pages 337-347.
  5. Dennis Rapaport,
    The Art of Molecular Dynamics Simulation,
    Cambridge University Press, 2004,
    ISBN: 0521825687.

Source Code:

Examples and Tests:

List of Routines:

You can go up one level to the FORTRAN90 source codes.


Last revised on 28 October 2005.