In [ ]:


In [4]:
terms


Out[4]:
physical.values(bond=245.249161, angle=172.466705, dihedral=267.354706, improper=168.278748, soft_sphere=30.308956, lennard_jones=0.000000, coulomb=0.000000, h_bond=0.000000, ca_distance=0.000000, n_o_distance=0.000000, phi_dihedral=0.000000, psi_dihedral=0.000000, omega_dihedral=0.000000, chi1_dihedral=0.000000, chi2_dihedral=0.000000, chi3_dihedral=0.000000, chi4_dihedral=0.000000, disulfide_distance=0.000000, disulfide_angle=0.000000, disulfide_dihedral=0.000000, lower_distance=0.000000, upper_distance=0.000000, sd_mn_distance=0.000000, chi5_dihedral=0.000000, phi_psi_dihedral=0.000000, sd_sd_distance=0.000000, xy_distance=0.000000, nmr_distance=0.000000, nmr_distance2=0.000000, min_distance=0.000000, nonbond_spline=0.000000, accessibility=0.000000, density=0.000000, absposition=0.000000, dihedral_diff=0.000000, gbsa=0.000000, em_density=0.000000, saxs=0.000000, symmetry=0.000000)

In [ ]:
print score

In [8]:
s0 = selection(mdl.residue_range('%s:A'%str(2),'%s:A'%str(20)))
s1 = selection(mdl.residue_range('%s:A'%str(24),'%s:A'%str(43)))
s0s1 = selection(mdl.residue_range('%s:A'%str(2),'%s:A'%str(20)), \
                    mdl.residue_range('%s:A'%str(24),'%s:A'%str(43)))

In [11]:
s0.energy()


Out[11]:
(854.6323852539062,
 physical.values(bond=245.249161, angle=172.466705, dihedral=267.354706, improper=168.278748, soft_sphere=1.282960, lennard_jones=0.000000, coulomb=0.000000, h_bond=0.000000, ca_distance=0.000000, n_o_distance=0.000000, phi_dihedral=0.000000, psi_dihedral=0.000000, omega_dihedral=0.000000, chi1_dihedral=0.000000, chi2_dihedral=0.000000, chi3_dihedral=0.000000, chi4_dihedral=0.000000, disulfide_distance=0.000000, disulfide_angle=0.000000, disulfide_dihedral=0.000000, lower_distance=0.000000, upper_distance=0.000000, sd_mn_distance=0.000000, chi5_dihedral=0.000000, phi_psi_dihedral=0.000000, sd_sd_distance=0.000000, xy_distance=0.000000, nmr_distance=0.000000, nmr_distance2=0.000000, min_distance=0.000000, nonbond_spline=0.000000, accessibility=0.000000, density=0.000000, absposition=0.000000, dihedral_diff=0.000000, gbsa=0.000000, em_density=0.000000, saxs=0.000000, symmetry=0.000000))

In [10]:
s1.energy()


Out[10]:
(872.5542602539062,
 physical.values(bond=245.249161, angle=172.466705, dihedral=267.354706, improper=168.278748, soft_sphere=19.204775, lennard_jones=0.000000, coulomb=0.000000, h_bond=0.000000, ca_distance=0.000000, n_o_distance=0.000000, phi_dihedral=0.000000, psi_dihedral=0.000000, omega_dihedral=0.000000, chi1_dihedral=0.000000, chi2_dihedral=0.000000, chi3_dihedral=0.000000, chi4_dihedral=0.000000, disulfide_distance=0.000000, disulfide_angle=0.000000, disulfide_dihedral=0.000000, lower_distance=0.000000, upper_distance=0.000000, sd_mn_distance=0.000000, chi5_dihedral=0.000000, phi_psi_dihedral=0.000000, sd_sd_distance=0.000000, xy_distance=0.000000, nmr_distance=0.000000, nmr_distance2=0.000000, min_distance=0.000000, nonbond_spline=0.000000, accessibility=0.000000, density=0.000000, absposition=0.000000, dihedral_diff=0.000000, gbsa=0.000000, em_density=0.000000, saxs=0.000000, symmetry=0.000000))

In [9]:
s0s1.energy()


Out[9]:
(873.6985473632812,
 physical.values(bond=245.249161, angle=172.466705, dihedral=267.354706, improper=168.278748, soft_sphere=20.349026, lennard_jones=0.000000, coulomb=0.000000, h_bond=0.000000, ca_distance=0.000000, n_o_distance=0.000000, phi_dihedral=0.000000, psi_dihedral=0.000000, omega_dihedral=0.000000, chi1_dihedral=0.000000, chi2_dihedral=0.000000, chi3_dihedral=0.000000, chi4_dihedral=0.000000, disulfide_distance=0.000000, disulfide_angle=0.000000, disulfide_dihedral=0.000000, lower_distance=0.000000, upper_distance=0.000000, sd_mn_distance=0.000000, chi5_dihedral=0.000000, phi_psi_dihedral=0.000000, sd_sd_distance=0.000000, xy_distance=0.000000, nmr_distance=0.000000, nmr_distance2=0.000000, min_distance=0.000000, nonbond_spline=0.000000, accessibility=0.000000, density=0.000000, absposition=0.000000, dihedral_diff=0.000000, gbsa=0.000000, em_density=0.000000, saxs=0.000000, symmetry=0.000000))

In [ ]: