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