selectPoses
Directory actions
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Directory actions
More options
selectPoses
Folders and files
| Name | Name | Last commit date | ||
|---|---|---|---|---|
parent directory.. | ||||
Script Name Output
--------------------------------------------------------------------------------
1. 01_reverseCluster.tcl ./configurations.dat
2. 02_viewConfigs.tcl -
3. combinePDBs.py x_together/*pdbs
This has the PDBs of the protein and ligand combined. The ligand is not in the
correct placement for the protein. These PDBs will be used to compare to full
Anton trajectory to compute the transformation matrix of the proteins, then
apply that matrix to the ligand (next step). After this move, the correctly
positioned ligand will be written out by itself (without the incorrectly placed
protein) in the next step.
4. 04_centerLig.tcl y_ligCentered/*pdbs
5. combinePDBs.py z_togetherCentered/*pdbs
6. 06_viewAllConfigs.tcl -