¶ Xponge.forcefield.special.min
This module is used to save parameters for special minimization
¶ subpackages
¶ submodules
¶ functions
¶ write_zero_mass_for_hydrogen
This function sets the mass of hydrogen and no lj atoms to zero, to freeze them
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |
¶ write_zero_lj
This function sets all the lj parameters to zero
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |
¶ write_zero_charge
This function sets all the charge parameters to zero
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |
¶ save_min_bonded_parameters
This function saves parameters to only minimize bonded force when saving SPONGE inputs
¶ do_not_save_min_bonded_parameters
This function does not save parameters to only minimize bonded force when saving SPONGE inputs
