Benutzer: Gast  Login
Dokumenttyp:
Zeitschriftenaufsatz 
Autor(en):
Thaler, S; Praprotnik, M; Zavadlav, J 
Titel:
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...    »
 
Zeitschriftentitel:
The Journal of Chemical Physics 
Jahr:
2020 
Band / Volume:
153 
Heft / Issue:
16 
Seitenangaben Beitrag:
164118 
Nachgewiesen in:
Scopus 
Reviewed:
ja 
Sprache:
en 
Volltext / DOI:
Verlag / Institution:
AIP Publishing LLC 
Status:
Verlagsversion / published