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Velocity Rescaling

The velocity-rescaling option (IEQFrq not zero) periodically rescales the velocities. It uses the equations
\begin{displaymath} v_i^{new} = \left\{ \begin{array}{ll} v_i^{old} \sqrt{3 n k... ...mv_i^{old}(t)^2 > } & \mbox{if ISCVel=1} \end{array} \right. \end{displaymath} (11.6)

where $n$ is the number of free atoms in the system, $k_B$ is Boltzmann's constant, $T_o$ is the temperature in K specified by the FINAltemperature parameter, $V_i^{old}(t)$ denotes the velocity of atom $i$ at time $t$, and angle brackets enclose a trajectory average over the time intervals between the rescalings.


Xplor-NIH 2025-03-21