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New Method for Constant-NPT Molecular Dynamics

Title
New Method for Constant-NPT Molecular Dynamics
Authors
Kim, MinjungKim, EunjiLee, SeunghoonKim, Jun SooLee, Sangyoub
Ewha Authors
김준수
SCOPUS Author ID
김준수scopus
Issue Date
2019
Journal Title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN
1089-5639JCR Link
Citation
JOURNAL OF PHYSICAL CHEMISTRY A vol. 123, no. 8, pp. 1689 - 1699
Publisher
AMER CHEMICAL SOC
Indexed
SCI; SCIE; SCOPUS WOS scopus
Document Type
Article
Abstract
The well-established molecular dynamics simulation methods for constant-NPT ensemble systems such as the Andersen Nose Hoover method and their variants may alter the dynamic properties of the molecules under consideration, because their equations of motion are modified by the coupling with thermostat or barostat. To circumvent this artifact, we propose a new molecular dynamics simulation algorithm, by which only the molecules near the wall of the simulation box are coupled to the thermostat and barostat and the molecules of interest placed in the inner part of the simulation box remain intact. We test the efficiency of our algorithm in attaining the target temperature and pressure and the conformity of the calculated equilibrium and dynamic properties to those of a constant-NPT ensemble system.
DOI
10.1021/acs.jpca.8b09082
Appears in Collections:
자연과학대학 > 화학·나노과학전공 > Journal papers
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