Three folders are included in the datasets:
1. "imm1": All IMM1-GC simulations stored in the following directories. Organisation is always the same: - DCD files can be found in the scr directory, 6 starting orientations (1 to 6) and 3 replicas of each ("", "bis" and "ter") : thuri_{1,2,3,4,5,6}_{40,40_bis,40_ter}.dcd, - PDB CRD PSF files are TGZ compressed : pdb_files.tar / crd_files.tar / psf_files.tar;
-
"water_MD": Simulations in WATER of PIPLC Thuri (Built from 2OR2 and 3EA1 files), 3 x 20ns each :
- wt_thuri_-_-combi_2or2_3ea1 : Wild type
- y248a_thuri_-_-combi_2or2_3ea1 : Tyr248Ala mutant.
"correl" and "fluct" directories contain data files with comparison of atomic fluctuations and correlations between the two sets of simulations
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"membane_MD"
