Merge pull request #17 from aizvorski/master

Fix: particle indexes passed to addParticle
insilichem · Oct 20, 2020 · 377f493 · 377f493
2 parents 8a5e9e4 + 92480ce
commit 377f493
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/ommprotocol/md.py b/ommprotocol/md.py
@@ -530,8 +530,8 @@ def restraint_force(self, indices=None, strength=5.0):
         positions = self.positions if self.positions is not None else self.handler.positions
         if indices is None:
             indices = range(self.handler.topology.getNumAtoms())
-        for i, index in enumerate(indices):
-            force.addParticle(i, positions[index].value_in_unit(u.nanometers))
+        for index in indices:
+            force.addParticle(int(index), positions[index].value_in_unit(u.nanometers))
         return force
 
     def distance_restraint_force(self, atoms, distances, strengths):