@@ -50,10 +50,10 @@ stateA = State(name="A", kT=5.0, traj_file="cg_trajectory.gsd", alpha0=0.7, n_fr
5050
5151# For each force you want to optimize, create an instance, set optimize=True
5252AA_bond = Bond(type1 = " A" , type2 = " A" , optimize = True , nbins = 80 )
53- AA_bond .set_polynomial(x_min = 0.0 , x_max = 0.5 , x0 = 0.22 , k2 = 100000 , k3 = 0 , k4 = 0 )
53+ AA_bond .set_polynomial(x_min = 0.0 , x_max = 0.5 , x0 = 0.22 , k2 = 5000 , k3 = 0 , k4 = 0 )
5454AA_bond .smoothing_window = 5
5555AB_bond = Bond(type1 = " A" , type2 = " B" , optimize = True , nbins = 80 )
56- AB_bond .set_polynomial(x_min = 0.0 , x_max = 0.5 , x0 = 0.22 , k2 = 100000 , k3 = 0 , k4 = 0 )
56+ AB_bond .set_polynomial(x_min = 0.0 , x_max = 0.5 , x0 = 0.22 , k2 = 5000 , k3 = 0 , k4 = 0 )
5757AB_bond .smoothing_window = 5
5858# Add all states and forces to the optimization class (MSIBI)
5959optimizer.add_state(stateA)
@@ -101,7 +101,7 @@ optimizer.add_state(stateC)
101101
102102# Add bond and set a harmonic force (e.g. fit to Boltzmann inverse of the distribtion)
103103bondAA = Bond(type1 = " A" , type2 = " A" , optimize = False )
104- bondAA.set_harmonic(r0 = 1.4 , k = 200 )
104+ bondAA.set_harmonic(r0 = 1.4 , k = 800 )
105105optimize.add_force(bondAA)
106106
107107# Add angle and load previously obtained table potential
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