Xponge.assign.tpacm4
SPONGE 1.4 的 Xponge API 文档。¶ Xponge.assign.tpacm4
This package is used to calculate the TPACM4 (Transferable Partial Atomic Charge Model upto 4 bonds) charge.
¶ subpackages
¶ submodules
¶ functions
¶ tpacm4
This function is used to calculate the Gasteiger charge of an assignment
| parameters | explanation |
|---|---|
| assign | the Assign instance |
| charge | the total charge of the Assignment |
| return | a list of charges |
|---|