State Updaters Collection

OneAngstrom

Updated: November 23, 2022


Latest versions

2.1.0 for SAMSON 2022 R2

2.1.0 for SAMSON 2022 R2

2.1.0 for SAMSON 2022 R2

Included with all plans

State Updaters Collection

OneAngstrom

Updated: November 23, 2022


Latest versions

2.1.0 for SAMSON 2022 R2

2.1.0 for SAMSON 2022 R2

2.1.0 for SAMSON 2022 R2

A collection of state updaters used for interactive minimization simulation.

This extension contains a set of state updaters.

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

Usage

To add an interactive simulator to the document:

  • Select what you want to simulate. If nothing is selected, all atoms in the document will be simulated.
  • In the Home menu, click Add simulator. Alternatively, press Ctrl / Cmd + Shift + M.
  • Select an interaction model (force field)
  • Select a state updater
  • Click OK
  • Click Start to start the simulation (or press X).

See also

User guide: Modeling and Simulation

State Updaters Collection is an extension for SAMSON,
the integrated platform for molecular design.

To use State Updaters Collection:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer


When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.