sponge.control

API Name

Description

Supported Platforms

sponge.control.AndersenBarostat

An Andersen barostat module, which is a subclass of Barostat.

Ascend GPU

sponge.control.Barostat

Base class for barostat module in MindSPONGE, which is a subclass of sponge.control.Controller.

Ascend GPU

sponge.control.BerendsenBarostat

A Berendsen (weak coupling) barostat module, which is a subclass of sponge.control.Barostat.

Ascend GPU

sponge.control.BerendsenThermostat

A Berendsen (weak coupling) thermostat module, which is a subclass of sponge.control.Thermostat.

Ascend GPU

sponge.control.Brownian

A Brownian integrator module, which is a subclass of sponge.control.Integrator.

Ascend GPU

sponge.control.Constraint

Base class for constraint module in MindSPONGE, which is a subclass of sponge.control.Controller.

Ascend GPU

sponge.control.Controller

Base class for the controller module in MindSPONGE.

Ascend GPU

sponge.control.get_barostat

Get object of barostat.

To Be Developed

sponge.control.get_constraint

Get constraint object.

To Be Developed

sponge.control.get_integrator

Get an object of an integrator.

To Be Developed

sponge.control.get_thermostat

get object of thermostat.

To Be Developed

sponge.control.Integrator

Base class for thermostat module in MindSPONGE, which is a subclass of sponge.control.Controller.

Ascend GPU

sponge.control.Langevin

A Langevin thermostat module, which is a subclass of sponge.control.Thermostat.

Ascend GPU

sponge.control.LeapFrog

A leap-frog integrator based on "middle scheme" developed by Jian Liu, et al. It is a subclass of sponge.control.Integrator.

Ascend GPU

sponge.control.Lincs

A LINCS (LINear Constraint Solver) constraint module, which is a subclass of sponge.control.Constraint.

Ascend GPU

sponge.control.Thermostat

Base class for thermostat module in MindSPONGE, which is a subclass of sponge.control.Controller.

Ascend GPU

sponge.control.SETTLE

SETTLE constraint controller.

Ascend GPU

sponge.control.VelocityVerlet

A velocity verlet integrator based on "middle scheme" developed by Jian Liu, et al. It is a subclass of sponge.control.Integrator.

Ascend GPU