Simulation Capabilities

Ensembles: NEV, NTV, NPH and NTP.

The time evolution of the equations of motion is determined by Gear or Hernandez methods.

Temperature and pressure-controlled MD simulations through employment of Parrinello-Rahman, velocity scaling method and Nose methods.

SHAKE and MATRIX algorithms for stretch-bond constraint.

Periodic boundary conditions available.

Rigid-body treatment for small molecules.

Initial relaxation - prevents drift in liquid/amorphous simulation.

External fields: electrostatic, magnetic, gravitational, containing sphere and elastic energy correction.

Non-equilibrium molecular dynamics for thermal conductivity calculations.

Charges Definition Tool (QEq) - determines the atomic charges of the molecule.