Sampling trajectories

From: Harindar Keer (
Date: Fri Jun 04 2004 - 17:03:02 CDT


 I want to sample various trajectories in the MD simulation to estimate
free energy. But I don't have much idea about how to choose initial
state from ensemble, or like what should I keep in mind before choosing
state (r,p); coordinates from equilibrated systems and momentum from
Maxwell-Boltzmann distribution.

Many thanks,

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