====== Release Notes ====== \\ ###Release 5.0 is the last version of Materials Explorer. Materials Explorer and [[::chemistry_materials_life_science/products/scigress_explorer|Scigress Explorer]] will be integrated into new suite: [[::chemistry_materials_life_science/products/scigress|SCIGRESS]].### \\ ~~NOTOC~~ \\ ===== 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 [[::chemistry_materials_life_science/products/scigress_explorer|Scigress Explorer (CAChe)]] are added. If [[::chemistry_materials_life_science/products/scigress_explorer|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.### \\