Scigress Explorer 7.5
New in the release:
New module MOS-F - MOS-F version 7.0 is a semi-empirical molecular orbital program that predicts spectroscopic properties of both open and closed-shell molecules. MOS-F extends the capabilities of Scigress beyond those provided by MOPAC and ZINDO.
New LocalSCF 2.0 - specifically designed for fast electronic structure calculations of very large, complex proteins. This latest version includes the following new features and enhancements:
New support for transition metals using d orbitals within the MNDO, AM1, PM3 and PM5 semi-empirical methods.
All atom quantum mechanical modeling of enzymes and DNA-transition metal complexes available for hundred thousand atom systems.
Energy calculations and geometry optimizations possible in gas- or solvated-phase.
Low resource requirements provided by using localized molecular orbitals for the protein and delocalized orbitals for the transition metal portion of the system.
New, computationally efficient, initial guess for the wave function of DNA/RNA systems.
New, reliable identification of structural errors in DNA/RNA structures.
New analytic energy gradient for improved geometry optimizations.
Support for transition metals using d orbital methods.
Faster local geometry optimizations in solvent environment.
New, improved initial guess generator.
More reliable SCF procedure.
Automatic control of memory consumption - orbital tidying.
A powerful Cartesian coordinate to PDB converter.
Bond order analysis for very large systems.
Scigress 7.5 restores the ability to use the same version of molecular mechanics that was available in Scigress 5.0. The MM2_V5 or MM3_V5 parameter set can be selected within Mechanics Setting dialog of the ProcedureEditor. This selection can be made for any experiment that uses Scigress Mechanics.
