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SCIGRESS - Computational Tools - Molecular Dynamics (MD-ME) - Analysis Modules - Monitoring and 3D Atomic Configuration


You can display simulation results called monitoring variables as 2D-graph. The monitoring variables are: temperature; pressure; volume; density; internal, kinetic, and potential energies; Hamiltonian; enthalpy; lattice constants; scale variable; perturbation current/response.



Monitoring total energy and temperature during MD structure transformation of AlPO4.

You can display also:

  • Atomic configuration obtained as the results of the MD simulation.
  • Trajectories of atoms and molecules.
  • Center-of-mass position of each molecule.
  • Velocity of each atom.
  • Animation of time series data.
  • Distance between two specified atoms.


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