Velocity Assignment

The initial velocities can be assigned to a Maxwellian distribution (IASVel = MAXWell)
({{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. $T_I$ is the initial temperature specified through the parameter FIRStemperature. Alternatively, the velocities can be assigned to a uniform distribution with width $T_I k_B/m_i$ (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 2023-11-10