2 papers
physics.chem-ph2011
The canonical equilibrium of constrained molecular models
Pablo Echenique, Claudio N. Cavasotto, Pablo García-Risueño
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normall…
physics.comp-ph2010
An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints
Pablo Echenique, Claudio N. Cavasotto, Monica De Marco +2
In this work, we introduce an algorithm to compute the derivatives of physical observables along the constrained subspace when flexible constraints are imposed on the system (i.e.,…