box stabilisation

stracquadaniolab · May 28, 2024 · f0b11f8 · f0b11f8
1 parent 86223c5
commit f0b11f8
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/bin/openmmMD.py b/bin/openmmMD.py
@@ -111,7 +111,7 @@ def setup_system(modeller, forcefield, solvmol: str, no_restraints: bool):
     return system
 
 def setup_simulation(modeller, system):
-    integrator = mm.LangevinMiddleIntegrator(300*kelvin, 1/picosecond, 0.001*picoseconds)
+    integrator = mm.LangevinMiddleIntegrator(300*kelvin, 1/picosecond, 0.0005*picoseconds)
     simulation = app.Simulation(modeller.topology, system, integrator)
     simulation.context.setPositions(modeller.positions)
     return simulation