LocalSCF2 v 1.0
Support for transition metal systems (d-orbitals).
Transition metal complexes are supported through d-orbital extension of general purpose MNDO, AM1, PM3 and PM5 semiempirical Hamiltonians.
All atom quantum-mechanical modeling of enzymes and DNA - transition metal complexes is made available for hundred thousand atoms systems.
Energy calculation, geometry optimization in gas-phase and solvent environment are supported.
Low resource requirement is provided by the use of localized molecular orbitals for the protein part and delocalized orbitals for the transition metal portion of the system.
Support for DNA/RNA systems.
Computationally efficient initial guess generation for DNA/RNA systems is implemented.
DNA/RNA structure recognition allows reliable identification of structure errors.
Improvements to COSMO solvation model.
New analytical gradients for geometry optimization are implemented.
Support for d-orbitals systems is added.
A considerable speed up is provided for local geometry optimization in solvent environment.
Quantum-mechanical docking and scoring.
High-throughput screening of thousand compounds libraries of drug candidates is implemented.
QM scoring of all atom protein-ligand complexes is provided for gas phase and solvent environment.
QM re-docking of preliminary docked ligands is available through ligand relaxation in the protein-ligand complexes.
Resource saving QM/QM mode allows freezing molecular orbitals of a portion of the system.
General improvements and bug fixes.
New improved initial guess generator.
More reliable SCF procedure.
Automatic control for memory consumption - orbital tidying.
Restart of a terminated job from last saved topology and density matrix.
PDB input/output filter which allows running calculation from an external regular PDB file and saving results in the PDB format.
A powerful Cartesian coordinate - PDB converter is implemented.
Molecular topology input/output filter allows initial guess generation based on the information imported from the external topology file.
Topology preservation mode allows applying restriction to bond breaking/creation.
Bond order analysis for very large systems is implemented.
