NVT ensemble: Difference between revisions
No edit summary |
No edit summary |
||
| Line 2: | Line 2: | ||
== NVT ensemble == | == NVT ensemble == | ||
The NVT ensemble is a statistical ensemble that is used to study properties under the conditions of a | The NVT ensemble is a statistical ensemble that is used to study material properties under the conditions of a | ||
constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T. | constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T. | ||
The ensemble | The ensemble can be sampled with molecular dynamics simulations. | ||
== Instructions for setting up a NVT ensemble == | == Instructions for setting up a NVT ensemble == | ||
There are 4 possibilities to simulate the NVT ensemble. The stochastic Andersen or Langevin thermostat, | There are 4 possibilities to simulate the NVT ensemble. The stochastic [[Andersen thermostat]] or [[Langevin thermostat]], | ||
the deterministic Nose-Hoover thermostat or | the deterministic [[Nose-Hoover thermostat]] or [[MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats]] can be used. | ||
{|class="wikitable" style="margin:aut | {|class="wikitable" style="margin:aut | ||
| Line 14: | Line 14: | ||
|- | |- | ||
|MDALGO || 1 || 3 || 2 || 13 | |MDALGO || 1 || 3 || 2 || 13 | ||
|- | |- {{TAG|PSUBSYS} | ||
| additional tags || {{TAG|ANDERSEN_PROB}} || {{TAG|LANGEVIN_GAMMA}} || {{TAG|SMASS}} || {{TAG|NSUBSYS}}, {{TAG|TSUBSYS}}, {{TAG|PSUBSYS}} | | additional tags || {{TAG|ANDERSEN_PROB}} || {{TAG|LANGEVIN_GAMMA}} || {{TAG|SMASS}} || {{TAG|NSUBSYS}}, {{TAG|TSUBSYS}}, {{TAG|PSUBSYS}} | ||
|} | |} | ||
Revision as of 12:41, 19 July 2022
NVT ensemble
The NVT ensemble is a statistical ensemble that is used to study material properties under the conditions of a constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T. The ensemble can be sampled with molecular dynamics simulations.
Instructions for setting up a NVT ensemble
There are 4 possibilities to simulate the NVT ensemble. The stochastic Andersen thermostat or Langevin thermostat, the deterministic Nose-Hoover thermostat or MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats can be used.
| NVT ensemble | Andersen | Langevin | Nose-Hoover | Multiple Andersen |
|---|---|---|---|---|
| MDALGO | 1 | 3 | 2 | 13 |
| additional tags | ANDERSEN_PROB | LANGEVIN_GAMMA | SMASS | NSUBSYS, TSUBSYS, PSUBSYS |
The user is not allowed to set ISF>2 because then the volume of the simulation would be allowed to change and the simulation would not result in a NVT ensemble.