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Molecular dynamics simulations of sequence-controlled Kremer-Grest copolymers with ten-monomer chains

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Zenodo2026-07-23 更新2026-08-01 收录
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Coarse-grained (Kremer-Grest bead-spring) molecular dynamics trajectories for 528 canonical sequence-controlled AB copolymers (10 monomers/chain, reduced from all 1024 binary sequences by collapsing 32 palindromic sequences and pairing the remaining 496 reverse-symmetric duplicates), 3 replicate seeds each. Includes KDE-rendered aggregate-morphology images (WebP-lossless), EfficientNet-B0 pooled feature embeddings, and PCA coordinates, used in the CDS&E "Generative Design of Copolymers" workshop (github.com/wfreinhart/copolymer-workshop-instructor).Two delivery tiers: core.tar.gz (~76 MB, the minimum data needed to run the workshop notebooks) and full_images.tar.gz (~85 MB, the complete 528x9 rendered-image library). Raw GSD trajectories (1584 files, 528 sequences times 3 seeds) ship as 16 randomly-shuffled shards (gsd_shard_01 through gsd_shard_16, ~54 MB each) so any single shard is representative of the full sequence space; sequence_to_shard.csv maps each sequence to its shard.

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Zenodo
创建时间:
2026-07-23
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