From 7084c6f2351537208f46af28d00c0d0c04781132 Mon Sep 17 00:00:00 2001 From: Jintao Date: Sun, 17 Nov 2024 09:39:59 +0800 Subject: [PATCH] WELL_GAP --- arc/species/conformers.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/species/conformers.py b/arc/species/conformers.py index 225982e0de..2924c0bcdf 100644 --- a/arc/species/conformers.py +++ b/arc/species/conformers.py @@ -91,7 +91,7 @@ DE_THRESHOLD = 5. # The gap (in degrees) that defines different wells -WELL_GAP = 31 +WELL_GAP = 5 # The maximum number of times to iteratively search for the lowest conformer MAX_COMBINATION_ITERATIONS = 25