Velocity Assignment

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Velocity Assignment

The initial velocities can be assigned to a Maxwellian distribution (IASVel = MAXWell)

$\begin{displaymath} ({{m_i} \over {2 \pi k_B T_I}})^{3/2} exp( { { -3 m_i {\delta}^2 } \over { 2 k_B T_I} }) \end{displaymath}$

(11.5)

where $\delta$ is a random number between 0 and 1.

is the initial temperature specified through the parameter FIRStemperature. Alternatively, the velocities can be assigned to a uniform distribution with width

(IASVel=UNIForm). As a third possibility, the initial velocities can be taken from the atom properties VX, VY, VZ and indicated by IASVel= CURRent.

Xplor-NIH 2025-03-21