didn't account for constant forces

marrink-lab · Oct 31, 2023 · bcf4699 · bcf4699
1 parent edbfb6f
commit bcf4699
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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