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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 18:05 |
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Conference: Bucharest University Faculty of Physics 2019 Meeting
Section: Polymer Physics
Title:
Building a visual interface for computer programs used for simulations of molecular systems
Authors:
Catalin BERLIC(1), Cristina MIRON(1), Emil BARNA(1), Valentin BARNA(1), Eduard GATIN(1, 2), Daciana ZMARANDACHE(3)
Affiliation:
1) University of Bucharest, Faculty of Physics, P.O.BOX MG-11, Magurele, Bucharest, Romania
2) UMF "Carol Davila" - Medicine Faculty, Blv. Eroii Sanitari 8, Sect.5, Bucharest, Romania.
3) UMF "Carol Davila" - Dental Medicine Faculty, Calea Plevnei nr. 17-23, Sect. 5, Bucharest, Romania
E-mail
cataliniulian.berlic@g.unibuc.ro
Keywords:
Monte Carlo simulation, molecular dynamics simulation, visual interface, polymers, liquid crystals, interaction potential, periodic boundary conditions
Abstract:
We present a set of computer packages designated to be used in simulations involving simple liquids, liquid crystals and polymers. We emphasize that a well planned interface is a useful tool that facilitates the use of the simulation software in both Monte Carlo and molecular dynamics simulations. The primary role of the interface is to collect consistent values for parameters of the simulations: number of molecules, temperature, geometric properties of molecules, molecular interaction parameters and dimensions of the simulating box. Visual representation of dynamics of the simulated objects is a very challenging task from both the software development and hardware points of view. Using the principles of the rapid application development, we designed a visual representation of the simulation box, in order to increase the knowledge about the simulated systems, such as molecular architectures and ordonability properties.
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