Download SCIGRESS 3.4.2

Post author:Donald Trump
Post published:25/01/2021
Post category:Engineering

Contents

Download SCIGRESS 3.4.2

SCIGRESS

SCIGRESS is a multiplatform molecular design, modeling and dynamics software suite designed with experimental chemists in mind.

A suite of molecular builders and visualization tools enable the researcher to build novel structures in minutes. Calculations of various chemical and physical properties are possible, as well as reaction modeling on various theory levels without the hassle of learning computational chemistry jargon.

Speed of and ease of simulations make on-the-fly testing of research ideas possible, before going to the wet lab in areas of organic, medicinal and biochemistry – saving time, money and reagents wasted on failed experiments.

Features

Integrated, intuitive, property oriented GUI for building molecules and larger systems:
- Automated 2D -> 3D conversion with hydrogen addition.
- Library of popular organic molecules.
- Protein editor / peptide builder.
- Crystal builder.
- Builders for Molecular Dynamics systems (Solid state, liquid, amorphous, polymer, liquid crystal and more).

Fully automated process of job submission and data retrieval and analysis:
- Local and remote calculations run at a press of a button.
- Multi-step simulations.
- Chemical Spreadsheet for batch jobs and fully automated QSAR analysis.
Project explorer for tracking relations between input and output files.
Graphical representation of computed properties:
- Molecular editor/visualizer with highly customizable rendering options.
- Interactivate spectra.
- Interactivate potential energy graphs.
- Orbital and other electronic structural features visualization.
- Stereoscopic 3D visualization on compatible hardware.
Set of easily customizable predefined procedures for common calculations.
Seamless interface to external compute engines, both free and commercial:
- AMS (ADF).
- CONFLEX.
- GAMESS.
- Gaussian.
- LAMMPS.
- MOPAC.
- AutoDock (Tools and Vina).