Monte Carlo simulations with few DOF’s in large molecules

Technical Report (2011)

IRI code



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This Technical Report introduces a data structure and an algorithm to efficiently determine rigid clusters in a given molecule. This is a relevant problem in Monte Carlo simulations where the actuated DOFs change at each iteration. If the number of actuated DOFs is small, large temporary rigid groups appear during the time spanned by a MCS step. This document also provides a way of calculating the total energy in the molecules taking into account only inter-rigid energy terms. Thus, a large fraction of energy terms are not required to be computed, namely intra-rigid terms.



Author keywords

Monte Carlo, energy computation, distance computations

Scientific reference

V. Ruiz de Angulo. Monte Carlo simulations with few DOF’s in large molecules. Technical Report IRI-TR-11-03, Institut de Robòtica i Informàtica Industrial, CSIC-UPC, 2011.