Program features

project-setup

Project set-up

  • Setting up standard projects
  • Setting up application-specific projects
  • Single-point energy calculations
  • Structure optimisation calculations
  • Molecular dynamics (non-relativistic, relativistic, Euler, reactive, irradiation-driven) simulations
  • Stochastic dynamics simulations
output-data

Output data handling

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




     
output-data

Visualisation tools

  • Visualisation of the input and output structures of simulated MBN systems
  • Visualisation of entire simulated processes
  • Supporting any kind of MBN systems and dynamics that can be simulated by MBN Explorer
  • Support in modelling of MBN systems
  • Virtual manipulation and design of MBN systems 

     
output-data

Analytic tools

  • Tools for analysing the output data
  • Built-in algorithms for calculating specific properties obtained from the simulated data
  • Calculation of diffusion coefficients of atoms and molecular species in different media
  • Calculation of heat capacities
  • Calculation of melting temperatures
  • Calculation of radial distribution functions
     
output-data

Standard input/output formats

  • Support of many common input/output data formats
  • Easy linkage and use of input and output data with other packages dealing with similar tasks
  • Compatibility with various relevant databases 




     
output-data

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
  • Databases of crystalline structures
  • Supports databases containing parameters of interaction potentials and force fields
output-data

Video rendering

  • Video rendering of simulation results for MD and stochastic dynamics of MBN systems
  • Collision processes
  • Protein folding
  • DNA unzipping
  • Diffusion processes
  • Tuneable parameters of video rendering
     
output-data

System modeller

  • Quick and efficient construction of various molecular systems of different geometries
  • Organic and inorganic molecules, biomolecules
  • Carbon nanotubes of different chirality
  • Spherical and ellipsoidal nanoparticles
  • Crystalline samples of different shapes (spherical, ellipsoidal, cubic, conical)
  • Construction of systems with different atomic composition
  • Creating initial geometries for MBN Explorer simulations