multitraj.jl: set maxradius to former IsoMu cutoff parameter

axsk · Aug 26, 2024 · a169aee · a169aee
1 parent e4aa515
commit a169aee
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/scripts/multitraj.jl b/scripts/multitraj.jl
@@ -5,11 +5,11 @@ using ISOKANN:
     pdists,
     atom_indices,
     data_from_trajectory,
-    lastcat,
+    mergedata,
     *
 
 DATADIR = "/data/numerik/ag_cmd/trajectory_transfers_for_isokann/data/8EF5_500ns_pka_7.4_no_capping_310.10C"
-MAXRADIUS = 0.5 # angstrom
+MAXRADIUS = 1.2 # nanometer
 STRIDE = 10
 
 trajfiles = ["$DATADIR/traj.dcd" for i in 1:2]