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Computational Model Builder and Analysis Toolkit (COMBAT) Demonstrating Capabilities Through Practical Examples

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Technical Report,13 May 2019,31 Aug 2019

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CCDC Army Research Laboratory Aberdeen Proving Ground United States

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Particle-based simulations that access nanometer-to-micrometer length and nanosecond-to-microsecond timescales are becoming an increasingly common research practice. This report highlights the use of the Computational Model Builder and Analysis Toolkit combat to accomplish routine atomistic or coarse-grained modeling tasks for these types of simulations by using simple python programming. Several practical examples are presented that demonstrate both newly developed and pre-existing functionality of the combat software package. An additional module, combatanalysis, has been added that can leverage the parallel computational efficiency of combat to perform a number of in silico analytical characterization techniques. Each example section is clearly organized with a defined modeling task, a description of the code that uses combat to accomplish the task, and an accompanying graphical representation for the process. Although the demonstrations provided highlight a small fraction of combats functionalities, ideally the examples discussed will inspire creative use of the softwares capabilities for a range of material systems at scales up to, or beyond, the micro regime.

Subject Categories:

  • Computer Programming and Software
  • Atomic and Molecular Physics and Spectroscopy

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