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SageMD is the software package for the molecular dynamic simulation and a powerful, user friendly molecular visualization tool. Graphical User Interface (GUI) simplifies user interaction with the MD code and provides for setup of initial data via intuitive and easy to operate dialogues and menus. Initial data, results, parameters, MD cell, and crystal lattice can be inspected on the computer screen. User-friendly GUI also allows for analysis of results with a variety of graphs and tools. SAGE MD code can be used to model properties of materials at constant temperature and/or constant pressure, to study behavior of the crystal lattice under expansion or compression, to calculate Radial Distribution Function (RDF), and to derive atomic diffusion coefficients. The user can choose different boundary conditions, namely: periodical boundary conditions, free surfaces, and movable walls. In addition, the QEq approach for interatomic energy calculation, which takes into account atomic charge distribution, has been incorporated into SAGE MD code for modeling the properties of materials with covalent chemical bonds. For derivation of atomic charges and other parameters of force fields used in SAGE MD, quantum chemical programs (e.g. GAUSSIAN, ABINIT) have been used.


  • Display of 3-D graphical models of atomic structures
  • Easy usage of lattice builder
  • Copy, move and delete operations for selected atoms
  • Option for atoms selection by means of box, sphere, cylinder and atom type
  • Selection and deselection of atoms by mouse click
  • Rotating and shifting model by mouse move
  • Customization of atoms color, size and the background color
  • Calculation and showing bonds between atoms
  • Orthogonal or perspective views of models
  • Option for changing of rendering quality
  • Calculation of distance and angles between atoms
  • Changing atoms type of selected atoms
  • Models zooming
  • Exporting models to car, xtl, fdf and xyz formats
  • Convenience to use the dialog to list and edit atoms position and types
  • Displaying and labeling of lattice axes
  • Coping of any part of the SageMD screen to the clipboard as the bitmap image Displaying the temperature versus time graph and the structure changes during the MD simulation
  • Displaying the RDF, MSD, temperature, energy and stresses graphs after the MD simulation
  • Copying of these graphs to MS Excel and MS Word.

To learn more about SageMD see FAQs page



Simulation of material properties