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Compressed Archive - 23.9 MB - MD5: 589877ede957031cc4527e6acf5b5956
All 764 testgraphs for all sim runs, LSP,sim and tracer,sim to check their trajectory
Gzip Archive - 8.5 MB - MD5: fbb38a174be35650df9f4d7a0ff9585a
GROMACS simulation files (topologies, index, mdp and itp files) as well as structures of the individual systems studied.
Gzip Archive - 1.3 MB - MD5: 1c584dee38662cd3e66bb7677dbe87ce
Modified version of ASTE 3.3.0.
Gzip Archive - 2.8 MB - MD5: 15e25ddb4ab10270939842f6b77f6009
Test cases and mesh files.
Gzip Archive - 1.6 MB - MD5: 57f412b5a41fd6baf84e3e22721c9180
Modified version of preCICE 3.1.2
Gzip Archive - 3.5 GB - MD5: 29446eb0163201b09183cd448e4fc350
Contains the pdb (molecular structure), xtc (trajectory), mdp (MD parameters), itp (topology), and top (topology) files. GROMACS 2021 or 2023 was used for the simulations (see paper for details). Additionally, ART-SM and Backward mapping files from coarse-grained to atomistic resolution are included.
Gzip Archive - 178.8 KB - MD5: 35b10d2aa63dd1e4aef4aeaa202c34df
Snakefiles and python/bash scripts to reproduce the results in the paper. The actual results are not included.
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