Radial Distribution Function (RDF)
The Radial Distribution Function (RDF) is a powerful tool in the field of materials science and…
Barostat in Molecular Dynamics Simulation
Barostats are essential tools in molecular dynamics (MD) simulations for maintaining constant pressure conditions. These tools…
Crystallographic Information File (CIF) Format
A Crystallographic Information File (CIF) is a standard file format used to describe the crystal structure…
Thermostat in Molecular Dynamics Simulation
In molecular dynamics (MD) simulations, a thermostat is a tool used to control the temperature of…
Consistent Valence Force Field (CVFF)
The interatomic potential is an important parameter in molecular dynamics simulations. The Consistent Valence Force Field…
Choice of time step in Molecular Dynamics simulations
In Molecular Dynamics (MD) simulation of atomic structures it is important to use as large a…