Switching Between the NVT and NpT Ensembles Using the Reweighting and Reconstruction Scheme
Name:
1-s2.0-S1877050915011175-main.pdf
Size:
363.8Kb
Format:
PDF
Description:
Main article
Type
Conference PaperKAUST Department
Computational Transport Phenomena LabEarth Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2015-06-01Online Publication Date
2015-06-01Print Publication Date
2015Permanent link to this record
http://hdl.handle.net/10754/556721
Metadata
Show full item recordAbstract
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 NV T ensemble for struc- tureless 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 NV T ensemble simulations. Eventually, the new approach allows elegant switching between the two ensembles for several quantities at a wide range of neighboring thermodynamic conditions.Citation
Switching Between the NVT and NpT Ensembles Using the Reweighting and Reconstruction Scheme 2015, 51:1259 Procedia Computer SciencePublisher
Elsevier BVJournal
Procedia Computer ScienceConference/Event name
International Conference on Computational Science, ICCS 2002Additional Links
http://linkinghub.elsevier.com/retrieve/pii/S1877050915011175ae974a485f413a2113503eed53cd6c53
10.1016/j.procs.2015.05.309