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SCIGRESS - Student & Home Edition

SCIGRESS Student & Home Edition is molecular modeling software targeted at chemistry students and individuals aiming to enter the world of computational chemistry with least effort and theoretical studies. No prior knowledge of theoretical chemistry is needed to start using the software, and get valid results.

Intuitive, property driven interface and analysis tools allow beginners to quickly learn the basics of molecular modeling, both on classical mechanics and quantum mechanics, as well as molecular dynamics. "Teaching with SCIGRESS", a free companion PDF e-book focusing on various applications of computational techniques through a series of real-life exercises.

Currently available for Microsoft Windows at a very low price of 49.00 USD, SCIGRESS Student & Home Edition can only be used for self-education purposes. It may not be used for any academic or commercial research purposes, and comes with a limited support.

To buy SCIGRESS Student & Home Edition or in case of any questions, please contact us at ccs@fqs.pl or use the registration form.

Comparison between full version of SCIGRESS and SCIGRESS Student & Home Edition

Functionality SCIGRESS SCIGRESS Student & Home Edition
GUI Yes Some functions are limited to work with small systems only1.
Molecular Mechanics & Dynamics MM2, MM3 Up to 100 heavy atoms
EHT Yes No
Semiempirical methods (MO-G) MINDO/3, MNDO, MNDO/d, AM1, PM3, PM5, PM6, RM1, PDDG/MNDO, PDDG/PM3 Up to 20 heavy atoms;
AM1 and PM3 only
Semiempirical methods for spectroscopy UV-VIS (MO-S) INDO/S, AM1, PM3, PM5, CNDO/S, CNDO/S2, CNDO/S3, CNDO/2, PDDG/MNDO, PDDG/PM3, RM1, MNDO Up to 20 heavy atoms;
RPA method using INDO/S
Semiempirical methods for spectroscopy UV-VIS (ZINDO) CNDO/1, CNDO/2, INDO/1, INDO/2 No
DFT (DGauss) Functionals: D-VWN, D-PW92, B88_PW91, PW91-PW91, B88-P86, B88-LYP;
Basis sets: DZVP, TZVP, 3-21G, 3-21G(p), 6-31G, 6-31g(p), 6-31g(p,d)
Up to 15 heavy atoms;
B88-PW91, B88-LYP and D-VWN functionals with the DZVP basis set only
Conformational analysis (CONFLEX) Yes No
Advanced molecular dynamics (MD-ME) - calculations Ensambles: NEV, NTV, NPH, NTP;
External fields: electrostatic, magnetic, gravitational, containing sphere and elastic energy correction;
About 137 forcefields (2-body, 3-body, EAM)
Up to 1000 heavy atoms;
Ensambles: NEV and NTV;
No external fields;
Potentials: GEAM, KleinMcDonald, ME3Organic
Advanced molecular dynamics (MD-ME) - analysis Monitoring and 3D Atomic Configuration,
Mean Square Displacement,
Pair Correlation Function,
Interference Function,
Voronoi Analysis,
Internal Coordinate Analysis,
Velocity Auto-Correlation Function & Spectrum,
Modulus of Elasticity,
Rotation Auto-Correlation Function,
Shear Viscosity,
Physical Properties Evaluation,
Monitoring and 3D Atomic Configuration,
Mean Square Displacement,
Pair Correlation Function
QM calculations of large proteins (LocalSCF) Yes No
Protein-ligand docking (FastDock) Yes No
Quantum protein-ligand docking (LocalSCF) Yes No
Multiple and batch calculations (Spreadsheet) Yes No
GUI to external engines ADF, ADF BAND, CONFLEX7, GAMESS, Gaussian, MOPAC 2012, and PHASE No
Parallel engines MO-G (semiempirical methods),
DGauss (DFT),
LocalSCF (QM calculations of large proteins),
MD-ME (advanced molecular dynamics)
Operating systems Windows, Mac, Linux Windows
  1. No automatic builders for polymers. Unit Cells are limited to Template and Random Cells; Sequence View for proteins works in read-only mode; computational procedures are not editable.