An improved and simplified version of the string method in collective variables for computing minimum free energy paths is proposed. The string is discretized into a finite number of images and in the new method these images are evolved concurrently with replicas of the original system while keeping their inter-distances equal via reparametrization. There is no need to compute the mean force by time-averaging, nor to project the force perpendicularly to the string. In this Letter, the algorithmic aspects of the on-the-fly string method are presented in detail and the method is tested on the solvated alanine dipeptide molecule. © 2007 Elsevier B.V. All rights reserved.
On-the-fly string method for minimum free energy paths calculation / Maragliano, L.; Vanden-Eijnden, E.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 446:1-3(2007), pp. 182-190. [10.1016/j.cplett.2007.08.017]
On-the-fly string method for minimum free energy paths calculation
Maragliano L.;
2007-01-01
Abstract
An improved and simplified version of the string method in collective variables for computing minimum free energy paths is proposed. The string is discretized into a finite number of images and in the new method these images are evolved concurrently with replicas of the original system while keeping their inter-distances equal via reparametrization. There is no need to compute the mean force by time-averaging, nor to project the force perpendicularly to the string. In this Letter, the algorithmic aspects of the on-the-fly string method are presented in detail and the method is tested on the solvated alanine dipeptide molecule. © 2007 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
