File size: 825 Bytes
31d1d63 | 1 2 3 4 5 6 7 8 9 10 11 12 | analysis relative_path purpose
muller_brown data/mb_reactive Saved trajectories for MSM refitting and rollout analyses
aib9 data/aib9/COLVAR_phi Continuous OpenMM backbone angles
aib9 data/aib9/COLVAR_psi Continuous OpenMM backbone angles
p53_heldout data/p53/pocket_sc_feats_s10.pkl Side-chain feature cache for trajectory-held-out refitting
p53_heldout data/p53/frame_drug/frames.json Per-frame structural observables
p53_discovery data/p53/rmsd_matrix.npy Crystal-to-MD structural comparisons
p53_discovery data/p53/pocket_msm_pi.json Reference Model S populations
p53_discovery data/p53/pocket_reps Representative PDB files and cached Fpocket outputs
p53_discovery data/p53/pocket_feats_s10_cb_ALL.pkl Feature-cache trajectory provenance
p53_discovery data/p53/coverage_all_y220c.json Crystallographic reference metadata
|