Use defaults of LocalEnergyMinimizer.minimize

openforcefield · Mar 20, 2024 · f4ac790 · f4ac790
1 parent 77cb485
commit f4ac790
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/ibstore/_minimize.py b/ibstore/_minimize.py
@@ -182,7 +182,11 @@ def _run_openmm(
     context.setPositions(
         (positions * openmm.unit.angstrom).in_units_of(openmm.unit.nanometer),
     )
-    openmm.LocalEnergyMinimizer.minimize(context, 5.0e-9, 1500)
+    openmm.LocalEnergyMinimizer.minimize(
+        context=context,
+        tolerance=10,
+        maxIterations=0,
+    )
 
     return MinimizationResult(
         qcarchive_id=qcarchive_id,