Implemented quantum semiempirical docking: both local and on server. Can check partial results. Can detach client from calculations being performed on server. Can check status of detached calculations, re-attach and download results.
Implemented “Create Docking Spreadsheet” wizard.
Implemented conformer generation with LocalSCF, implemented selection of unique conformers.
Conformer generation merged into “Create Docking Object”.
Server-side Phase calculations can be easily parallelized directly from SCIGRESS client.
Selection of cells to be evaluated extends automatically when additional samples are created during evaluation.
Return output files of failed experiments.
Added option to specify a non-default name of a document being created in a wizard.
Added new versions of bioexercises consistent with updated Teaching with SCIGRESS e-book.
Desktop version for Linux (Ubuntu, OpenSUSE, Debian, Centos) 32&64 bit, KDE and GNOME released as public BETA.
Complete redesign of GUI, including menu system for better productivity.
New 3D molecular graphics with improved appearence 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.
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.
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 analysis tools.
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.
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 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)