yet another correction (data type issue)

cbc-univie · Aug 22, 2024 · 6dab962 · 6dab962
1 parent 5831afe
commit 6dab962
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/transformato/bin/drude_openmm_run.py b/transformato/bin/drude_openmm_run.py
@@ -155,7 +155,7 @@
 print(simulation.context.getState(getEnergy=True).getPotentialEnergy())
 
 
-if args.sim:
+if args.sim.lower() == 'true':
 
     # Drude VirtualSites
     simulation.context.computeVirtualSites()