Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aehg_v1_0.tar.gz(6655 Kbytes)|
|Manuscript Title: Las Palmeras Molecular Dynamics: A Flexible and Modular Molecular Dynamics Code|
|Authors: Sergio Davis, Claudia Loyola, Felipe González, Joaquín Peralta|
|Program title: LPMD|
|Catalogue identifier: AEHG_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 181(2010)2126|
|Programming language: C++.|
|Computer: 32-bit and 64-bit workstation.|
|Operating system: UNIX.|
|RAM: Minimum 1024 bytes|
|Keywords: Molecular Dynamics, Non Equilibrium Statistical Mechanics, Object-Oriented programming, C++.|
|PACS: 05.10.-a, 02.70.Ns, 02.70.-c, 07.05.Tp.|
External routines: zlib, OpenGL
Nature of problem:
Study of Statistical Mechanics and Thermodynamics of condensed matter systems, as well as kinetics of non-equilibrium processes in the same systems.
Equilibrium and non-equilibrium molecular dynamics method, Monte Carlo methods.
Rigid molecules are not supported. Polarizable atoms and chemical bonds (proteins) either.
The program is able to change the temperature of the simulation cell, the pressure, cut regions of the cell, color the atoms by properties, even during the simulation. It is also possible to fix the positions and/or velocity of groups of atoms. Visualization of atoms and some physical properties during the simulation.
The program does not only perform molecular dynamics and monte carlo simulations, it is also able to filter and manipulate atomic configurations, read and write different file formats, convert between them, evaluate different structural and dynamical properties.
50 seconds on a 1000-step simulation of 4000 argon atoms, running on a single 2.67GHz Intel processor
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