Program features


Project setup

  • Standard project set-up
  • Application specific projects
  • Single-point energy calculations
  • Structure optimisation
  • MD (non-relativistic, relativistic, Euler)
  • KMC simulations

Output data handing

  • Convenient tools for output data handling
  • Built-in plugins
  • Graphical representation of the simulated data 


Visualisation tools

  • Visualisation of the input and output MBN systems
  • Visualisation of the simulated processes.
  • Supporting all MBN systems and dynamics that can be simulated by means of MBN Explorer
  • Assist modelling of MBN systems
  • Virtual manipulation and design 


Analytic tools

  • Tools for analysis of the output data
  • Algorithms for calculation of specific characteristics from the simulated data
  • Diffusion coefficients of atoms and molecular species
  • Heat capacities
  • Melting temperatures
  • Radial distribution functions

Standard I/O formats

  • Supports many standard I/O data formats
  • Compatibility with input and output formats of other packages
  • Compatibility with standard data bases 


Links to databases and libraries

  • Links to various online databases and libraries
  • Geometries of atomic clusters
  • Geometries of nanoparticles
  • Geometries of organic and inorganic molecules
  • Databanks of biomolecules (proteins, DNA)
  • Databases of crystalline structures
  • Supports databases of parameters of interaction force fields and potentials  


Video rendering

  • Video rendering of the results of the MD and MC simulations
  • Collision processes
  • Protein folding
  • DNA unzipping
  • Diffusion processes
  • Tuneable parameters of video rendering 


System modeler

  • Construct complex molecular systems of different geometries
  • Biomolecules
  • Carbon nanotubes of different chirality
  • Spherical or ellipsoidal nanoparticles
  • Cubic or conical crystalline samples
  • Various atomic composition
  • Initial geometries for MBN Explorer simulations