removed claude pressure fix

ur-whitelab · Jan 24, 2025 · cd0d388 · cd0d388
1 parent f402559
commit cd0d388
Showing 1 changed file with 1 addition and 9 deletions.
diff --git a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py
@@ -273,17 +273,9 @@ def setup_system(self):
             PME,
         ]:
             if self.sim_params["Ensemble"] == "NPT":
-                pressure = self.int_params.get("Pressure", 1.0)
-
-                if "Pressure" not in self.int_params:
-                    print(
-                        "Warning: 'Pressure' not provided. ",
-                        "Using default pressure of 1.0 atm.",
-                    )
-
                 self.system.addForce(
                     MonteCarloBarostat(
-                        pressure,
+                        self.int_params["Pressure"],
                         self.int_params["Temperature"],
                         self.sim_params.get("barostatInterval", 25),
                     )