From bcf46994656162473fcb7b53716360353d1b098a Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Tue, 31 Oct 2023 17:34:53 +0100 Subject: [PATCH] didn't account for constant forces --- vermouth/processors/apply_rubber_band.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vermouth/processors/apply_rubber_band.py b/vermouth/processors/apply_rubber_band.py index 5ee6b672e..4f0f23ef4 100644 --- a/vermouth/processors/apply_rubber_band.py +++ b/vermouth/processors/apply_rubber_band.py @@ -93,10 +93,10 @@ def compute_force_constants(distance_matrix, lower_bound, upper_bound, constants = compute_decay(distance_matrix, lower_bound, decay_factor, decay_power) np.fill_diagonal(constants, 0) constants *= base_constant - constants[constants < minimum_force] = 0 constants[constants > base_constant] = 0 constants[distance_matrix > upper_bound] = 0 + constants[distance_matrix < lower_bound] = 0 return constants