diff --git a/run_openmm.py b/run_openmm.py index a870791..80f50ba 100644 --- a/run_openmm.py +++ b/run_openmm.py @@ -24,6 +24,13 @@ # Add a Monte Carlo barostat to the system for pressure control system.addForce(mm.MonteCarloBarostat(1*unit.atmospheres, 300*unit.kelvin, 25)) +custom_bond = mm.CustomBondForce("0.5*k*(r-r0)^2") +custom_bond.addGlobalParameter("k", 100) +custom_bond.addGlobalParameter("r0", 1) +custom_bond.addBond(2, 275) + +system.addForce(custom_bond) + # Use the CPU platform platform = mm.Platform.getPlatformByName('CPU')