This module is the basic setting for the force field format of 3-parameter non bonded 1-4 interactions
This function is used to get the LJ parameters for the extra nb14 interactions
| parameters |
explanation |
| atom1 |
the Atom instance |
| atom2 |
the Atom instance |
| return |
the A and B coefficients of LJ |
This function is used to calculate nb14_extra instead of non-bonded interactions for atom1 and atom2
| parameters |
explanation |
| molecule |
the Molecule instance |
| atom1 |
the Atom instance |
| atom2 |
the Atom instance |
This function is used to convert nb14 to nb14_extra
| parameters |
explanation |
| molecule |
the Molecule instance |
This function is used to write SPONGE input file
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |