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State Updater Pack

Publisher: OneAngstrom

Updated: August 28, 2019


Latest versions

Windows: 0.8.2 on SAMSON 0.8.5

Linux: 0.8.2 on SAMSON 0.8.5

Mac: 0.8.2 on SAMSON 0.8.5

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State Updater Pack

Publisher: OneAngstrom

Updated: August 28, 2019


Latest versions:

- Windows: 0.8.2 on SAMSON 0.8.5

- Linux: 0.8.2 on SAMSON 0.8.5

- Mac: 0.8.2 on SAMSON 0.8.5

Six state updaters. State updaters are used in SAMSON to update the state of a dynamical model. They may be used for simulation or minimization.

This SAMSON Element contains six state updaters.

State updaters are used in SAMSON to update the state of a dynamical model. They may be used for Monte Carlo simulation, dynamics simulation or minimization.

The six state updaters included in this SAMSON Element are:

  • adaptive steepest descent (adaptive minimization),
  • adaptively restrained NVE (symplectic adaptively restrained dynamics simulation in the NVE ensemble),
  • interactive modeling updater (adaptive minimization with displacement constraints for stable edition),
  • partitioned Euler (a classical symplectic integrator),
  • steepest descent (a classical minimization method),
  • velocity Verlet (a classical symplectic integrator).

Use the adaptively restrained NVE integrator to control the tradeoff between precision and computational cost when performing constant-energy simulations (see Screenshots 1 and 2, where the restrained-dynamics and full-dynamics simplification thresholds have been modified to speed up the simulation).

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