gpumd_replica executable

The gpumd_replica executable supports replica-exchange molecular dynamics (REMD) and parallel replica dynamics (PRD). See Compilation for compilation instructions.

Contents

• Input files
  • Simulation protocol (run.in)
  • Simulation model (model.xyz)
  • Temperature file
• Input parameters
  • potential
  • time_step
  • ensemble
  • kspace
  • multi_replica
  • multi_replica remd
  • multi_replica prd
  • run
  • dump_xyz
• Output files
  • remd_temps.in
  • remd_exchange.out
  • remd_temperature_status.out
  • remd_thermo.out
  • remd_ladder.out
  • prd_events.out
  • Trajectory files
  • Restart files