Title
Switching Between The Nvt And Npt Ensembles Using The Reweighting And Reconstruction Scheme
Abstract
Recently, we have developed several techniques in order to accelerate Monte Carlo ( MC) molecular simulations. For that purpose, two strategies were followed. In the first, new algorithms were proposed as a set of early rejection schemes performing faster than the conventional algorithm while preserving the accuracy of the method. On the other hand, a reweighting and reconstruction scheme was introduced that is capable of retrieving primary quantities and second derivative properties at several thermodynamic conditions from a single MC Markov chain. The latter scheme, was first developed to extrapolate quantities in NVT ensemble for structureless Lennard-Jones particles. However, it is evident that for most real life applications the NpT ensemble is more convenient, as pressure and temperature are usually known. Therefore, in this paper we present an extension to the reweighting and reconstruction method to solve NpT problems utilizing the same Markov chains generated by the NVT ensemble simulations. Eventually, the new approach allows elegant switching between the two ensembles for several quantities at a wide range of neighboring thermodynamic conditions.
Year
DOI
Venue
2015
10.1016/j.procs.2015.05.309
INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, ICCS 2015 COMPUTATIONAL SCIENCE AT THE GATES OF NATURE
Keywords
Field
DocType
Reweighting and reconstruction, Monte Carlo Markov chain, NVT and NpT ensembles
Monte Carlo method,Markov chain Monte Carlo,Computer science,Markov chain,Algorithm
Conference
Volume
ISSN
Citations 
51
1877-0509
1
PageRank 
References 
Authors
0.43
2
3
Name
Order
Citations
PageRank
Ahmad Kadoura162.61
Amgad Salama22410.18
Shuyu Sun329250.18