NVE ensemble

Overview

NVE thermostat	NVE
NVE for rigid body	NVERigid
NVE for rigid body with tunable freedoms	TranRigid

NVE thermostat

class NVE(all_info, group)

The constructor of a NVE thermostat object for a group of particles.

Parameters:

• all_info (AllInfo) – The system information.

• group (ParticleSet) – The group of particles.

setZeroForce(bool switch)

switches the function of making all force to be zero (the default is False).

Example:

group = gala.ParticleSet(all_info,'all')
thermo = gala.NVE(all_info,group)
app.add(thermo)

NVE for rigid body

class NVERigid(all_info, group)

The constructor of a NVE thermostat object for rigid bodies.

Parameters:

• all_info (AllInfo) – The system information.

• group (ParticleSet) – The group of particles.

Example:

bgroup = gala.ParticleSet(all_info, 'body')
rigidnve = gala.NVERigid(all_info, bgroup)
app.add(rigidnve)

NVE for rigid body with tunable freedoms

class TranRigid(all_info, group)

The constructor of a NVE thermostat object for rigid bodies for defined freedoms.

Parameters:

• all_info (AllInfo) – The system information.

• group (ParticleSet) – The group of particles.

setTraDimension(bool x, bool y, bool z)

switches the freedoms of translocation in x y z directions.

setRotDimension(bool x, bool y, bool z)

switches the freedoms of rotation in x y z directions.

Example:

rigidnve = gala.TranRigid (all_info, bgroup)
rigidnve.setTraDimension(True, True, True)
rigidnve.setRotDimension(True, True, True)
app.add(rigidnve)