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. 2020 Jul 30;153(4):044130. doi: 10.1063/5.0014475

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Copyright © 2020 Author(s)

Published under license by AIP Publishing.

0021-9606/2020/153(4)/044130/33/$30.00

PMC Copyright notice

FIG. 16. — Generic implementation of MCA in the Charm++ RTS. Multiple NAMD instances run concurrently, and each of them is executed by an independent Charm++ RTS (gray vertical lines). Replica exchange/inter-copy communications (red double arrows) are implemented through a Tcl scripting interface. comm_local denotes a local internal Charm++ partition, dedicated to be the communication layer of a single trajectory run/NAMD instance. comm_cross denotes a global Charm++ communication layer across all local partitions. A scripting interface of replica exchange is implemented with communication-enabled Tcl functions built on top of comm_cross.