Xponge.forcefield.amber.gaff
SPONGE 1.4 的 Xponge API 文档。¶ Xponge.forcefield.amber.gaff
This module sets the basic configuration for gaff
¶ subpackages
¶ submodules
¶ functions
¶ parmchk2_gaff
This function is to do parmchk2 for gaff
| parameters | explanation |
|---|---|
| ifname | a string of mol2 file name, a ResidueType, Residue or Molecule instance |
| ofname | the output file name |
| direct_load | directly load the output file after writing it |
| keep | do not delete the output file after loading it |
| return | None |
|---|