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Release Notes

Release 5.0 is the last version of Materials Explorer. Materials Explorer and Scigress Explorer will be integrated into new suite: SCIGRESS.

Materials Explorer 5.0

  • Modeling/Conditions:

    • Cutting a crystal in a specified plane to create a surface.

    • Modeling homo/random Dendrimer.

    • Building Smectic/Nematic/Cholesteric Liquid crystal system.

    • Selecting atoms/molecules randomly.

    • Setting MD cell length variable schedule.

    • Setting temperature/pressure variable schedule.

  • Potential functions:

    • Potential parameter optimization tool.

    • Variable charge potential method.

    • New potential functions (GEAM04,Tersoff89, Polinomial).

  • Calculation:

    • Performance improvement (approximately 50% faster in average).

    • Relaxation on Linux servers using Materials Explorer/MD (option).

    • Seamless execution of simulation jobs on Linux servers using Materials Explorer/MD (option).

  • Analysis:

    • Thermal conductivity for small molecules.

    • Physical Properties Evaluation.

    • Shear viscosity.

    • Rotation auto-correlation function.

  • Graphics:

    • Showing atoms only in the specific range of physical values.

    • Showing atomic charge values on a graphic screen.

Materials Explorer 4.00.006

  • Improved the output accuracy of Analysis calculation.

  • Fixed a bug that enthalpy values were output incorrectly in some cases.

  • Fixed a bug that atomic velocity values were incorrect when using Hernandez method other than in a time step of 1 [fs].

  • Fixed a bug that an overflow error sometimes occurred in calculation with the SW potential.

  • Fixed a bug that calculation with the Out-of-Plane potential was not done correctly in some cases.

  • Fixed a bug that the sim2sim converter could not handle infinite chains.

Materials Explorer 4.00.005

  • Some simple interfaces to Scigress Explorer (CAChe) are added. If Scigress Explorer (CAChe) is installed, you can perform the following from Materials Explorer:

    • Launch the program from the [Tools] menu.

    • Change the default data folder from [Tools]→[Options].

    • Change the background color by from [Tools]→[Options].

  • When saving benzene structure(s) as Chemical Sample File, the bond type “Aromatic” will be automatically converted to the combination of “Single” and “Double” bond types.

  • Amorphous Cell Builder provides an option to treat a polymer as United Atom Model.

  • Fixed a bug that a spreadsheet did not appear in some cases.

  • Fixed a bug that the manual setting of the plot area did not work properly in Internal Coordinate module.

  • Fixed some small problems with Molecule Preview.

  • Fixed some small problems in torsion calculation.

Materials Explorer 4.0

  • Modeling/Conditions:

    • Polymer building (amorphous, infinite chain).

    • Partial rotation.

    • User templates (crystal structure, conditions).

    • Potential assignment rules.

  • New potentials:

    • Erkoc (LJ) for the metal cluster (Cu, Ag, Au, La, Lu, U).

    • HaliciogluPound (LJ) for the cubic metal (Al, Ca, Au, Pb, Ni, Pd, Pt, Ag, Cu, Cr, Fe, Li, Mo, W, Na, K).

    • FlahiveGraham (Morse) for the bcc and fcc metal (alpha-Fe, Mo, Nb, Ta, V, W, Ag, Au, Cu, Ir, Pb, Pt, Rh, Ni, Pd).

    • AMBER Param96, Param98, Param99 for protein.

    • KKY for water.

    • Klein McDonald HFJ for HF.

  • Calculation:

    • New integrator Hernandez (larger time step).

    • Huge output files (2GB or larger).

    • Output file size estimation.

  • Analysis:

    • Thermal conductivity (only for ceramics).

    • Atomic distance.

    • Pressure (X,Y,Z directions).

    • Kinetic energy and Potential energy.

  • Graphics:

    • Material smoothness (metal, plastic, etc.).

    • External fields view.

    • Image cells view.

  • Tutorial:

    • Movie tutorial (Macromedia Flash animation).

Materials Explorer 3.0

  • New Potential Functions::

    • 2Body: Miller, ZBL, Rose.

    • 3Body: Justo, Marks.

    • EAM: Grujicic-Zhou, MEAM, GEAM, Ackland.

  • New External Fields:

    • Magnetic Field.

    • Gravitational Field.

    • Containing Sphere.

  • New Analysis Modules:

    • Velocity Auto-Correlation Function.

    • Modulus of Elasticity.

  • Set of Wizards - enables you to create input data easily (initial configuration, simulation conditions, and potential functions).

  • Initial Relaxation - prevents explosion in liquid/amorphous simulation.

  • Parameter Estimation - recommends the MD parameters (Time Step, Scaling Factor for Heat Bath, etc.).

  • Input Data Check - checks the atomic distance, time step, etc.

  • Charge Definition Tool (QEq) - determines the atomic charges of the molecule.

  • Molecule Modeling Tool - creates new molecule with the WinMOPAC-like tool.

  • Potential Library Designer - supports to create new potential library.

  • Real-Time Visualization - allows you to view Temperature, Pressure, Volume, etc. while running simulation.

  • AVI File Output - saves the animation to an AVI file.