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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.