This module set the generalized Born force field
¶ subpackages
¶ submodules
¶ functions
¶ bondi_radii
This function receives an atom and sets the Bondi radii
| parameters |
explanation |
| atom |
the Atom instance |
¶ modified_bondi_radii
This function receives an atom and sets the modified Bondi radii
| parameters |
explanation |
| atom |
the Atom instance |
¶ write_gb_radii_and_scaler
This function is used to write gb radii and scaler when saving SPONGE inputs
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |
¶ set_gb_radius
This function is used to set GB radius for the molecule
| parameters |
explanation |
| mol |
the molecule, either a Molecule instance, a ResidueType instance or a Residue instance |
| radius_set |
a function, which receives an Atom instance and sets the radius |
