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
