Programs in Physics & Physical Chemistry
|[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.|
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.
New force-field for water molecules, velocity-Verlet integration, representation of molecules as rigid particles with rotations described using quaternion algebra.
Memory and cpu time limit the size of simulations.
Software web site: https://gitorious.org/cashew/
Depends on the size of system. The sample tests provided only take a few seconds.
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