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Rosetta
2021.16
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Rosetta
2021.16
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Application-level code for the simple_cycpep_predict app, MPI version. More...
Application-level code for the simple_cycpep_predict app, MPI version.
This application predicts structures of simple backbone-cyclized peptides made of alpha-, beta-, or gamma-amino acids (of any chirality) using generalized kinematic closure (GenKIC) for cyclization, and enforcing user-defined requiresments for numbers of mainchain hydrogen bonds. This version uses MPI for cross-communication with parallel processes. On 4 Aug 2017, work commenced to make this appliction compatible with a job distribution scheme in which the last level of the hierarchy splits jobs over many threads (hierarchical process-level parallelism plus thread-level parallelism). On 29 Oct 2018, this code was moved to the HierarchicalHybridJDApplication base class, from which both the SimpleCycpepPredictApplication_MPI and HelicalBundlePredictApplication_MPI classes derive. On 16 June 2020, this code was updated to replace "emperor"/"master"/"slave", which some people found objectionable.
1.8.7