¶ Xponge.forcefield.base.lj_base
This module is the basic setting for the force field property of Lennard-Jones
¶ subpackages
¶ submodules
¶ functions
¶ lorentz_berthelot_for_a
This function is used to calculate the A coefficient for Lorentz_Berthelot mix rule
| parameters |
explanation |
| epsilon1 |
the epsilon parameter of the first atom |
| rmin1 |
the rmin parameter of the first atom |
| epsilon2 |
the epsilon parameter of the second atom |
| rmin2 |
the rmin parameter of the second atom |
| return |
the A coefficient for the atom pair |
¶ lorentz_berthelot_for_b
This function is used to calculate the B coefficient for Lorentz_Berthelot mix rule
| parameters |
explanation |
| epsilon1 |
the epsilon parameter of the first atom |
| rmin1 |
the rmin parameter of the first atom |
| epsilon2 |
the epsilon parameter of the second atom |
| rmin2 |
the rmin parameter of the second atom |
| return |
the B coefficient for the atom pair |
¶ good_hope_for_a
This function is used to calculate the A coefficient for Good-Hope mix rule
| parameters |
explanation |
| epsilon1 |
the epsilon parameter of the first atom |
| rmin1 |
the rmin parameter of the first atom |
| epsilon2 |
the epsilon parameter of the second atom |
| rmin2 |
the rmin parameter of the second atom |
| return |
the A coefficient for the atom pair |
¶ good_hope_for_b
This function is used to calculate the B coefficient for Good-Hope mix rule
| parameters |
explanation |
| epsilon1 |
the epsilon parameter of the first atom |
| rmin1 |
the rmin parameter of the first atom |
| epsilon2 |
the epsilon parameter of the second atom |
| rmin2 |
the rmin parameter of the second atom |
| return |
the B coefficient for the atom pair |
¶ write_lj
This function is used to write SPONGE input file
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |
¶ lj_todo
This function is used to get MindSponge system and energy
| parameters |
explanation |
| self |
the Molecule instance |
| sys_kwarg |
a dict, the kwarg for system |
| ene_kwarg |
a dict, the kwarg for force field |
