From 9efab61f63f21b22751fbe39c2da2739f7341772 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 20 Dec 2024 11:02:41 +0100 Subject: [PATCH] Test restraints closer 2 --- openfe/protocols/openmm_septop/femto_restraints.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/openfe/protocols/openmm_septop/femto_restraints.py b/openfe/protocols/openmm_septop/femto_restraints.py index c9600655e..ae2a82f0d 100644 --- a/openfe/protocols/openmm_septop/femto_restraints.py +++ b/openfe/protocols/openmm_septop/femto_restraints.py @@ -582,7 +582,8 @@ def check_receptor_idxs( ] r3_distance_avg = numpy.stack(r3_distances_per_frame).mean(axis=0) - max_distance = 0.8 * (receptor.unitcell_lengths[-1][0] / 2) + max_distance = 0.5 * (receptor.unitcell_lengths[-1][0] / 2) + print(max_distance) is_valid_distance = r3_distance_avg.max(axis=-1) < max_distance print(is_valid_r1, is_valid_r2, is_valid_r3, is_valid_distance)