NVT ensemble: Difference between revisions
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== | [[:Category: NVT ensemble]] | ||
== NVT ensemble == | |||
The NVT ensemble is a statistical ensemble that is used to study properties under the conditions of a | |||
constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T. | |||
The ensemble ca 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 or Langevin thermostat, | |||
the deterministic Nose-Hoover thermostat or multiple Andersen thermostats can be used. | |||
{|class="wikitable" style="margin:aut | |||
! NVT ensemble !! Andersen !! Langevin !! Nose-Hoover !! Multiple Andersen | |||
|- | |||
|MDALGO || 1 || 3 || 2 || 13 | |||
|- | |||
| additional tags || {{TAG|ANDERSEN_PROB}} || {{TAG|LANGEVIN_GAMMA}} || {{TAG|SMASS}} || {{TAG|NSUBSYS}}, {{TAG|TSUBSYS}}, {{TAG|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. | |||
Revision as of 12:01, 19 July 2022
NVT ensemble
The NVT ensemble is a statistical ensemble that is used to study properties under the conditions of a constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T. The ensemble ca 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 or Langevin thermostat, the deterministic Nose-Hoover thermostat or multiple Andersen 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.