Xponge.assign.phmodel
SPONGE 1.4 的 Xponge API 文档。¶ Xponge.assign.phmodel
This module helps to assign hydrogens according to pH
¶ subpackages
¶ submodules
¶ functions
¶ classes
¶ PHModelAssignment
This class includes the functions to assign the pH model
| parameters | explanation |
|---|---|
| assign | the father Assignment instance |
| ph | the pH value |
¶ main
This function is the main function to do the pH model assignment
| return | the sum of the formal charge now |
|---|