From e517594522130737773af2d6db6d5750938d4002 Mon Sep 17 00:00:00 2001 From: mdpoleto Date: Sun, 17 Apr 2022 23:05:39 -0400 Subject: [PATCH] -dump now dumps entire system --- TUPA.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/TUPA.py b/TUPA.py index ad912b1..d682df1 100755 --- 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)