====== Materials Explorer 4.0 ====== \\ ===== 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).### \\ \\