SCIGRESS - Computational Tools - Molecular Dynamics (MD-ME) - Analysis Modules
- Monitoring and 3D Atomic Configuration
Shows 2D graphs of temperature, pressure, internal energy, kinetic and potential energies, thermal conductivity and other thermodynamic properties varying as a function of time. Displays the snapshot, trajectory, and animation of collective atomic configurations.
- Mean Square Displacement Module
Calculates the mean square displacement (MSD) from the output data. It also displays a 2D graph of the MSD, and the self-diffusion coefficient of each molecule.
- Pair Correlation Function Module
Calculates the pair correlation function, radial distribution function, and running integration number, and displays the corresponding 2D graphs.
- Interference Function Module
Calculates X-ray and neutron diffraction based on the pair correlation function.
- Voronoi Module
Calculates the number of Voronoi polyhedra and the number of faces (polygons) of Voronoi polyhedra.
- Internal Coordinate Module
Calculates and displays the distribution of geometrical properties of molecules in a histogram.
- Velocity Auto-Correlation Function & Spectrum Module
Calculates auto-correlation function and the spectrum based on Wiener-Khintchin's theorem.
- Modulus of Elasticity Module
Calculates modulus of elasticity from the fluctuation formula.
- Rotation Auto-Correlation Function Module
Calculates rotational auto-correlation function and the spectrum.
- Shear Viscosity Module
Calculates viscosity coefficients from Green-Kubo formula.
- Physical Properties Evaluation Module
Calculates density, crystal cell unit, self-diffusion coefficient, static dielectric constant, isothermal compressibility, and shear viscosity.