Fig. 3
From: High-throughput binding affinity calculations at extreme scales
ESMACS Implementation using EnTK. ESMACS protocol implemented as an ensemble application, encoded using the EnTK API. A protocol represents a physical system and is encoded as a set of independent pipelines. Each pipeline maps to a single replica. ESMACS consists of 25 replicas. Stages within a pipeline are executed sequentially. Each stage contain a single task performing unique functions, as required by the protocol. Stages S3–S6 contain molecular dynamics simulation tasks executed with NAMD