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Update README.md
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README.md

Lines changed: 3 additions & 3 deletions
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@@ -50,10 +50,10 @@ stateA = State(name="A", kT=5.0, traj_file="cg_trajectory.gsd", alpha0=0.7, n_fr
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# For each force you want to optimize, create an instance, set optimize=True
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AA_bond = Bond(type1="A", type2="A", optimize=True, nbins=80)
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AA_bond.set_polynomial(x_min=0.0, x_max=0.5, x0=0.22, k2=100000, k3=0, k4=0)
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AA_bond.set_polynomial(x_min=0.0, x_max=0.5, x0=0.22, k2=5000, k3=0, k4=0)
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AA_bond.smoothing_window = 5
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AB_bond = Bond(type1="A", type2="B", optimize=True, nbins=80)
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AB_bond.set_polynomial(x_min=0.0, x_max=0.5, x0=0.22, k2=100000, k3=0, k4=0)
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AB_bond.set_polynomial(x_min=0.0, x_max=0.5, x0=0.22, k2=5000, k3=0, k4=0)
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AB_bond.smoothing_window = 5
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# Add all states and forces to the optimization class (MSIBI)
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optimizer.add_state(stateA)
@@ -101,7 +101,7 @@ optimizer.add_state(stateC)
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# Add bond and set a harmonic force (e.g. fit to Boltzmann inverse of the distribtion)
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bondAA = Bond(type1="A", type2="A", optimize=False)
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bondAA.set_harmonic(r0=1.4, k=200)
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bondAA.set_harmonic(r0=1.4, k=800)
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optimize.add_force(bondAA)
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# Add angle and load previously obtained table potential

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