Merge pull request #127 from marrink-lab/relaxed-fudge

Increase the fudge factor of make_bonds
marrink-lab · Sep 28, 2018 · 1e10033 · 1e10033
2 parents 8f9fbe0 + a6dd8db
commit 1e10033
Showing 1 changed file with 1 addition and 2 deletions.
diff --git a/vermouth/processors/make_bonds.py b/vermouth/processors/make_bonds.py
@@ -18,7 +18,6 @@
 """
 
 
-
 import networkx as nx
 import numpy as np
 
@@ -55,7 +54,7 @@
 #VALENCES = {'H': 1, 'C': 4, 'N': 3, 'O': 2, 'S': 6}
 
 
-def bonds_from_distance(system, fudge=1.1):
+def bonds_from_distance(system, fudge=1.2):
     """
     Creates edges between nodes of molecules in system based on a distance
     criterion. Nodes in system must have `position` and `element` attributes.