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DatasetTiming data for the UNRES GPU/CPU MD calculations
Mar 6, 2024 - DataverseUniversity of Gdańsk

Ocetkiewicz, Krzysztof M.; Czaplewski, Cezary; Krawczyk, Henryk; Lipska, Agnieszka G.; Liwo, Adam; Proficz, Jerzy; Sieradzan, Adam K.; Czarnul, Paweł, 2024, "Timing data for the UNRES GPU/CPU MD calculations", https://doi.org/10.18150/NJ8ROW, RepOD, V1

DatasetScalability data of multiple-GPU UNRES and Amber and Martini for comparison with 1-8 A100 GPU cards.
Mar 5, 2024 - DataverseUniversity of Gdańsk

Ocetkiewicz, Krzysztof M.; Czaplewski, Cezary; Krawczyk, Henryk; Lipska, Agnieszka G.; Liwo, Adam; Proficz, Jerzy; Sieradzan, Adam K.; Czarnul, Paweł, 2024, "Scalability data of multiple-GPU UNRES and Amber and Martini for comparison with 1-8 A100 GPU cards.", https://doi.org/10.18150/H2AUTC, RepOD, V1

DatasetDistributions of the cosines of the interdomain angle and P2 domain to VLP surface normal angles.
Mar 5, 2024 - DataverseUniversity of Gdańsk

Lipska, Agnieszka; Sieradzan, Adam K.; Czaplewski, Cezary; Lipińska, Andrea D.; Ocetkiewicz, Krzysztof M.; Proficz, Jerzy; Czarnul, Paweł; Krawczyk, Henryk; Liwo, Adam, 2024, "Distributions of the cosines of the interdomain angle and P2 domain to VLP surface normal angles.", https://doi.org/10.18150/U8UDNT, RepOD, V1

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