SCIGRESS - Computational Tools - Molecular Dynamics (MD-ME) - 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.