Comments (2)
hi @eunos-1128
The two files are different. The PDBQT with “rigid” in its name doesn’t contain the sidechain of the modified residue. If you use a file comparison tool you can get a better look how they differ.
For grid map computing (autogrid) and for docking, it makes more sense to use the “rigid” PDBQT as the receptor. Doing this excludes the sidechain from being doubly counted in receptor and flexible residue (which is essentially part of the mobile “ligand” in flexible docking)
from autodock-vina.
Thank you! I understand :)
from autodock-vina.
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from autodock-vina.