Xponge.helper.gromacs
SPONGE 1.4 的 Xponge API 文档。¶ Xponge.helper.gromacs
This module contains functions to interact with gromacs
¶ subpackages
¶ submodules
¶ functions
¶ sort_atoms_by_gro
This function sorts the atoms in a Xponge.Molecule according to the index in a gro file
| parameters | explanation |
|---|---|
| mol | a Xponge.Molecule |
| gro | the gro file |
¶ rtp_to_mol2
This function convert a rtp file into several mol2 files
| parameters | explanation |
|---|---|
| rtp | the name of the rtp file |
| prefix | the output prefix for the mol files |
¶ read_tdb
This function reads a tdb file and according to the rule modify the mol2 file
| parameters | explanation |
|---|---|
| tdb | the name of the tdb file |
| rule | the rule to use |
| mol2_in | the input mol2 file |
| mol2_out | the output mol2 file |
| newname | the new name of the residue |