This module is the basic setting for the force field property of Lennard-Jones
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 |
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 |
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 |
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 |
This function is used to write SPONGE input file
parameters |
explanation |
self |
the Molecule instance |
return |
the string to write |
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 |