Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
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DOI: 10.1002/jcc.27026
Abstract: We report major algorithmic improvements of the UNRES package for physics‐based coarse‐grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to… read more here.
Keywords: grained simulations; parallel implementation; optimization parallel; implementation unres ... See more keywords