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[Licence| Download | New Version Template] aekm_v1_0.tar.gz(538 Kbytes)
Manuscript Title: A molecular dynamics implementation of the 3D Mercedes-Benz water model
Authors: T. Hynninen, C. L. Dias, A. Mkrtchyan, V. Heinonen, M. Karttunen, A.S. Foster, T. Ala-Nissila
Program title: CASHEW (Coarse Approach Simulator for Hydrogen-bonding Effects in Water)
Catalogue identifier: AEKM_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 183(2012)363
Programming language: Fortran 90.
Computer: Program has been tested on desktop workstations and a Cray XT4/XT5 supercomputer.
Operating system: Linux, Unix, OS X.
Has the code been vectorised or parallelized?: The code has been parallelised using MPI.
RAM: Depends on size of system, about 5 MB for 1500 molecules
Keywords: Molecular dynamics, Fortran90, Mercedes-Benz model, Water.
Classification: 7.7.

External routines: A random number generator, Mersenne Twister (http://www.math.sci.hiroshima-u.ac.jp/m-mat/MT/VERSIONS/FORTRAN/mt95.f90), is used. A copy of the code is included in the distribution.

Nature of problem:
Molecular dynamics simulation of a new geometric water model.

Solution method:
New force-field for water molecules, velocity-Verlet integration, representation of molecules as rigid particles with rotations described using quaternion algebra.

Restrictions:
Memory and cpu time limit the size of simulations.

Additional comments:
Software web site: https://gitorious.org/cashew/

Running time:
Depends on the size of system. The sample tests provided only take a few seconds.