-dump now dumps entire system

mdpoleto · Apr 18, 2022 · e517594 · e517594
1 parent 39b8e5c
commit e517594
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/TUPA.py b/TUPA.py
@@ -508,7 +508,8 @@ def pack_around(atom_group, center, boxinfo):
 	if dumptime != None:
 		if float(dumptime) == float(time):
 			print("   >>> Dumping frame (Time = " + str(time) + " ps)! Check " + outdir + "environment_" + time + "ps.pdb!")
-			enviroment_selection.write(outdir + "environment_" + time + "ps.pdb")
+			dump_sel = u.select_atoms("all")
+			dump_sel.write(outdir + "environment_" + time + "ps.pdb")
 
 	# Evaluate self_contribution removal
 	# selects all atoms from environment within a cutoff of a point in space (point X Y Z cutoff)