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Document type:
Zeitschriftenaufsatz 
Author(s):
Thaler, S; Praprotnik, M; Zavadlav, J 
Title:
Back-mapping augmented adaptive resolution simulation 
Abstract:
Concurrent multiscale techniques such as Adaptive Resolution Scheme (AdResS) can offer ample computational advantages over conventional atomistic (AT) molecular dynamics simulations. However, they typically rely on aphysical hybrid regions to maintain numerical stability when high-resolution degrees of freedom (DOFs) are randomly re-inserted at the resolution interface. We propose an Energy Minimized AT (DOF) Insertion (EMATI) method that uses an informed rather than random AT DOF insertion to t...    »
 
Journal title:
The Journal of Chemical Physics 
Year:
2020 
Journal volume:
153 
Journal issue:
16 
Pages contribution:
164118 
Covered by:
Scopus 
Reviewed:
ja 
Language:
en 
Fulltext / DOI:
Publisher:
AIP Publishing LLC 
Status:
Verlagsversion / published