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