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 = galamost.ParticleSet(all_info,'all')
thermo = galamost.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 = galamost.ParticleSet(all_info, 'body')
rigidnve = galamost.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:

bdrigidnvt = galamost.TranRigid (all_info, bgroup)
bdrigidnvt.setTraDimension(True, True, True)
bdrigidnvt.setRotDimension(True, True, True)
app.add(bdrigidnvt)