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SCIGRESS - Computational Tools - Molecular Dynamics (MD-ME)


MD-ME (previously Materials Explorer) provides vast and customizable modeling functions that allow precise control of simulation parameters of advanced molecular dynamics simulation methods that introduce an impressive set of real-world variables and conditions to in silico materials experiments.

MD-ME enables users to set the simulation conditions, such as the number of simulation steps, the ensemble, and potentials, and take complete control of their modeling environment. Users can create their own templates for simulated systems and conditions, as well as set potential assignment rules.

MD-ME is backed by extensive analysis utilities and comprehensive library of published potentials and models to create accurate and flexible representations of materials for real-world applications. MD-ME enables powerful modeling and analytical capabilities for the full spectrum of molecular dynamics, including:

  • Inorganics, metals, oxides, ceramics, semiconductors, organics, polymers, biomolecules, proteins.

  • Crystals, amorphous solids, liquids and gases (with periodic boundary conditions).

  • Phase transitions, expansion, defects, compressibility, tensile strength, adsorption, absorption, thermal conductivity.



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