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SPICES – A particle-based Molecular Structure Line Notation and Support Library for Mesoscopic Simulation [Softwarecode, Version]

  • SPICES (Simplified Particle Input ConnEction Specification) is a particle-based molecular structure representation derived from straightforward simplifications of the atom-based SMILES line notation. It aims at supporting tedious and error-prone molecular structure definitions for particle-based mesoscopic simulation techniques like Dissipative Particle Dynamics by allowing for an interplay of different molecular encoding levels that range from topological line notations and corresponding particle-graph visualizations to 3D structures with support of their spatial mapping into a simulation box. An open Java library for SPICES structure handling and mesoscopic simulation support in combination with an open Java Graphical User Interface viewer application for visual topological inspection of SPICES definitions are provided.

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Author:Achim Zielesny
Document Type:Other
Date of Publication (online):2018/12/20
Year of first Publication:2018
Publishing Institution:Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen
Release Date:2019/01/14
Departments / faculties:Institute / Westfälisches Institut für Gesundheit
Licence (German):License LogoEs gilt das Urheberrechtsgesetz

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