CSVR thermostat: Difference between revisions

Revision as of 08:29, 9 September 2023

One popular strategy to control temperature in NVT MD is to rescale atomic velocities ( $\bold{v}_{i}$ ) at a certain predefined frequency by some factor in such a way that the total kinetic energy of the system

{\displaystyle E_{kin} = \frac{1}{2} \sum\limits_{i=1}^{N} m_i |\bold{v}_{i}|^2, }

is equal to the average kinetic energy corresponding to given temperature:

{\displaystyle \bar{E}_{kin} = \frac{1}{2}N_f k_B T }

where $N_f$ is the number of degrees of freedom (e.g., $N_f = 3N -3$ in the case of 3D periodic systems) and math>N </math> is the number of atoms per the simulation cell. Such a method, however, suffers from several issues. First of all, the ensemble generated is not strictly canonical. Also, the trajectories generated via this naive rescaling method often suffer from flying ice-cube problem where kinetic energy vibrational degrees of freedom is transferred into translations and/or rotations, violating thus equipartition principle.

An elaborated approach based on the velocity rescaling has been proposed by Bussi et al.

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 </math>
-where <math>N_f = 3N -3 </math> for 3D periodc and <math>N_f = 3N -3 </math> for non-linear molecular systems and math>N </math> is the number of atoms. Such a method, however, suffers from several issues. First of all, the ensemble generated is not strictly canonical. Also, the trajectories generated via this naive rescaling method often suffer from flying ice-cube problem where kinetic energy vibrational degrees of freedom is transferred into translations and/or rotations, violating thus equipartition principle.
+where <math>N_f</math> is the number of degrees of freedom (e.g., <math>N_f = 3N -3 </math> in the case of 3D periodic systems) and math>N </math> is the number of atoms per the simulation cell. Such a method, however, suffers from several issues. First of all, the ensemble generated is not strictly canonical. Also, the trajectories generated via this naive rescaling method often suffer from flying ice-cube problem where kinetic energy vibrational degrees of freedom is transferred into translations and/or rotations, violating thus equipartition principle.
 An elaborated approach based on the velocity rescaling has been proposed by Bussi et al.