Minor patch

stracquadaniolab · Feb 20, 2024 · 946045c · 946045c
1 parent 21baf3f
commit 946045c
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/bin/openmm-runner.py b/bin/openmm-runner.py
@@ -23,7 +23,7 @@
 modeller.addSolvent(forcefield, numAdded=solvmol)
 system = forcefield.createSystem(modeller.topology, nonbondedMethod=PME, nonbondedCutoff=1.0*nanometer, constraints=HBonds)
 temp=int(sys.argv[2])
-integrator = LangevinMiddleIntegrator(temp*kelvin, 1/picosecond, 0.004*picoseconds)
+integrator = LangevinMiddleIntegrator(temp*kelvin, 1/picosecond, 0.001*picoseconds)
 simulation = Simulation(modeller.topology, system, integrator)
 simulation.context.setPositions(modeller.positions)
 print("Minimizing energy")