SCIGRESS – Neu in Version 3.4

Neu in SCIGRESS

Hier sind die jeweiligen Neuerungen der SCIGRESS Versionen aufgelistet.

SCIGRESS 3.4

  • General-purpose quantum-chemical package niedoida available on Windows, Linux and MacOS. New methods implemented: Ab initio: HF, MP2,
    • DFT: SVWN, BLYP, B3LYP, B3LYP5, B2PLYP, PW91, PBE, PBE0,
    • Basis sets: CNDO, STO-2G, STO-3G, STO-6G, 3-21G, 4-31G, 6-31G, 6-311G, 6-31G*, 6-31G**, 6-311G*, 6-311G**, 6-31+G*, 6-311+G*, 6-31++G**, 6-311++G**, 6-311++G(2d,2p), 6-311++G(3df,3pd), DZVP-DFT-orbital, FPGA, DF-Ahlrichs, DF-DeMon, DF-DeGauss-A1, DF-DeGauss-A2, DF-Weigend, def2-SVP, def2-SVPD, def2-TZVP, def2-TZVPD, def2-TZVPP, def2-TZVPPD, def2-QZVP, def2-QZVPD, def2-QZVPP, def2-QZVPPD, Poisson-MP2-standard-DZ, Poisson-MP2-DZ, G94-Poisson-MP2-DZ.
    • Population analysis: Mulliken, Löwdin, Hirshfeld, Voronoi, Bader,
    • Bond order analysis: Nalewajski-Mrozek, Mayer, Gopinathan-Jug.
  • Parallelized DFT, semi-empirical and molecular dynamics calculation on Windows, Linux and MacOS.
  • Calculation of larger systems (64-bit support) for DFT, semi-empirical and MD calculation.
  • Performance improvement of Spreadsheet.
  • Improved parallelization for non-MPI LAMMPS for Windows.
  • External validation set support in QSAR.
  • Bugfixing

SCIGRESS 3.0

  • General
    • Complete redesign of GUI, including menu system for better productivity.
    • New 3D molecular graphics with imporved appearance and performance.
    • PubChem query functionality.
    • Export of presentation-quality graphics.
    • Compounds library featuring drag & drop.
    • ProjectExplorer and project handling functionality including dependencies between samples, calculation results and analyses.
    • Demo mode.
    • Teaching with SCIGRESS pdf book for beginners and students.
    • Reduced memory, CPU and disk usage by chemical samples.
    • Fixed performance and stability issues.
    • Improved ModelExplorer functionality.
    • Improved molecule drawing and manipulation tools.
    • Improved and simplified tools for building advanced periodic systems.
    • Improved protein sequence handling.
    • Improved Chemical Spreadsheet functionality.
  • Calculations
    • Potential Parameter Optimization for Molecular Dynamics.
    • Potential Editor for Molecular Dynamics.
    • EEM method for partial charge calculations during Molecular Dynamics calculations.
    • Improved docking engine.
    • RM1 added to MO-G semiempirical engine.
    • Redesigned Procedure Library.
    • Run Single compute Engine functionality for advanced users.
    • Simplified wavefunction ananlysis tools.

SCIGRESS 2.1

  • User-defined elements: Workspace now allows you to define and use your own chemical elements for MD-ME calculations.
  • Variable-charge potential: The variable-charge potential is now available for MD-ME potential assignment.
  • Extension of library: The ME Mol files and ME's infinite chain unit cell files are newly added to the Fragment Library.
  • Support for ME Mol file format: Workspace now enables importing ME Mol files and saving as CSF files.
  • Common Data folder: The files stored in the Common Data folder can be used as component data in model builders.
  • Mouse/keyboard-based view transform: Workspace now enables you to rotate,translate and scale a displayed model using only mouse buttons (and wheel) and key modifiers.
  • Dipole moment display: Workspace now enables displaying a dipole moment graphically.
  • Statistics information on chart: Workspace now enables you to obtain statistics information between two specified plot points on a chart of MAP file.
  • Quick view of physical properties of MD-ME results: Workspace now allows you to quickly obtain physical properties such as static dielectric constant, isothermal compressibility, etc.
  • PM6 method support: The new hamiltonian PM6 is now available in the MO-G compute engine.

SCIGRESS 2.0

  • Project centric user interface for superior management of projects and data.
  • Materials Science features:
    • Model builders including builders for polymers, dendrimers, interfaces, and layers.
    • Molecular dynamic engine.
    • Comprehensive molecular dynamics analysis.
  • Chemical database interfaces to CambridgeSoft ChemFinder.
  • Interface to latest version of MOPAC.
  • Latest version of CONFLEX.
  • Interface to GAMESS.
  • Improved performance and stability of SCIGRESS application and compute engines.

SCIGRESS 1.0

SCIGRESS is molecular design modeling software currently available for Microsoft Windows XP or Vista. A state-of-the-art molecular builder and visualizer enables the researcher to import experiment structures using a variety of industry standard formats, or to build novel structures using a multi-function tool palette. SCIGRESS integrates Scigress Explorer and Materials Explorer into one powerful suite.

Tools available to the researcher for analyzing molecular structure and properties include the following (compute engines or interfaces required to evaluate properties are shown in parentheses):

  • Reaction mechanism determination via determination of reaction transitions states and evaluation and visualization of intrinsic reaction coordinates (MO-G)
  • Determination of low energy conformations (CONFLEX)
  • Vibrational analysis including visualization of IR spectra and normal modes of vibration
  • Interactions with radiation including visualization of UV-visible spectra, and identification of molecular orbitals responsible for orbitals electronic transitions (ZINDO, MO-S)
  • 3D-visualization of electronic surfaces including orbitals, electron densities, and electrostatic surfaces (Huckel MO-G, ZINDO)
  • Visualization of experimental crystal and protein structures (Workspace, SequenceView)
  • Molecular mechanics and dynamics (Mechanics)

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