bugfix (#35)

Exscientia · Jun 8, 2024 · 2d727b1 · 2d727b1
1 parent 31f18ad
commit 2d727b1
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/guardowl/protocols.py b/guardowl/protocols.py
@@ -165,7 +165,7 @@ def _setup_simulation(
                 sim.step(100)
                 temp = unit.Quantity(temp, unit.kelvin)
                 sim.integrator.setTemperature(temp)
-                if parameters.output_folderensemble == "npt":
+                if parameters.ensemble == "npt":
                     # FIXME
                     barostat = parameters.system.getForce(barostate_force_id)
                     barostat.setDefaultTemperature(temp)