The canonical equilibrium of constrained molecular models

ECHENIQUE, PABLO; CAVASOTTO, CLAUDIO N.; GARCÍA-RISUEÑO, PABLO; ALONSO, JOSÉ L.

Zaragoza

Workshop; Constraints in Molecular Simulation; 2010

With the aim of establishing a framework for some fo the discussions that shall follow, we first introduce a classification for the constraints typically used in molecular simulations. Next, we discuss the loss of accuracy associated to the different type of constraints as evaluated by measuring the influence fo the correcting terms that appear in the equilibrium probability density functions.