Programs in Physics & Physical Chemistry
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|Manuscript Title: Computer simulation package for liquids and solids with polar interactions. I. MCMOLDYN/H2O: aqueous systems.|
|Authors: A. Laaksonen|
|Program title: MCMOLDYN/H2O|
|Catalogue identifier: AALR_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 42(1986)271|
|Programming language: Fortran.|
|Computer: IBM 4341/VAX 750/CRAY 1S.|
|Operating system: VM, MVS/VMS/COS.|
|Keywords: Computer simulations, Monte carlo, Solid state physics, Other, Aqueous systems.|
Nature of problem:
Study of static and dynamical properties in aqueous systems.
The water system is mimicked by filling a cubic box with 100 to more 1000 molecules with desired density, using periodic boundary conditions and minimum image convention. Water-water interactions are described by ab initio site-site potentials. The coulombic interactions due to the fractional charges are calculated using the direct Ewald sum technique. Choice can be made between the Metropolis-MC and the conventional MD. In the MD mode, the equations of motion are solved optionally by either using the Verlet leap-frog scheme (rotational by Fincham), the conventional Gear predictor corrector method or the second order quaternion method by Sonnenschein. The constrained dynamics by Memon et al. is also included within the leap-frog scheme.
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