FAQ: Modifying the strength of energy terms. - npschafer/openawsem GitHub Wiki

You can modify the strength of each term by changing the k value. For example. If you want to change the rama term rama_term(oa), You find it’s definition here: https://github.com/npschafer/openawsem/blob/master/functionTerms/basicTerms.py rama_term(oa, k_rama=8.368, num_rama_wells=3, w=[1.3149, 1.32016, 1.0264], sigma=[15.398, 49.0521, 49.0954], omega_phi=[0.15, 0.25, 0.65], phi_i=[-1.74, -1.265, 1.041], omega_psi=[0.65, 0.45, 0.25], psi_i=[2.138, -0.318, 0.78], forceGroup=21)

So if you want to use half of the strength of default value. You change rama_term(oa), To rama_term(oa, k_rama =0.5*8.368), In force_setup.py

Another example, By looking at the place defining “contact_term”, https://github.com/npschafer/openawsem/blob/master/functionTerms/contactTerms.py, The default configuration is

contact_term(oa, k_contact=4.184, z_dependent=False, z_m=1.5, inMembrane=False, membrane_center=0*angstrom, k_relative_mem=1.0, periodic=False, parametersLocation=".", burialPartOn=True, withExclusion=True, forceGroup=22, gammaName="gamma.dat", burialGammaName="burial_gamma.dat", membraneGammaName="membrane_gamma.dat", r_min=0.45)

You can use half of the strength by changing contact_term(oa), To contact_term(oa, k_contact=0.5*4.184), In force_setup.py