In the context of molecular dynamics simulations of rare events, the application of constraints on a suitable reaction coordinate has often been found useful for sampling of the free energy barrier. The efficiency of these calculations is hampered by geometrical difficulties, related to the metric factor and inertial forces. Some years ago Mulders et al. [1996, J. chem. Phys., 104, 4869] suggested a way to simplify the approach. Their idea was demonstrated shortly afterwards by Sprik and Ciccotti [1998, J. chem. Phys., 109, 7737]. The present paper extends these results to vector reaction coordinate and molecular systems
Constrained reaction coordinate dynamics for systems with constraints / Coluzza, I; Sprik, M; Ciccotti, Giovanni. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 101:(2003), pp. 2885-2894. [10.1080/00268970310001592746]
Constrained reaction coordinate dynamics for systems with constraints
CICCOTTI, Giovanni
2003
Abstract
In the context of molecular dynamics simulations of rare events, the application of constraints on a suitable reaction coordinate has often been found useful for sampling of the free energy barrier. The efficiency of these calculations is hampered by geometrical difficulties, related to the metric factor and inertial forces. Some years ago Mulders et al. [1996, J. chem. Phys., 104, 4869] suggested a way to simplify the approach. Their idea was demonstrated shortly afterwards by Sprik and Ciccotti [1998, J. chem. Phys., 109, 7737]. The present paper extends these results to vector reaction coordinate and molecular systemsI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.