F********E
发帖数: 1025 | 1 First time to use AutoDock, which requires pdbqt file, but pdb file is
normally what I have.
The atom type in pdb seems different from that in pdbqt, and I wonder
whether AutoDock (or any other handy software) has a facility to convert the
atom type as well so that it will be understood by AutoDock. Thanks! |
|
F********E
发帖数: 1025 | 2 First time to use AutoDock, which requires pdbqt file, but pdb file is
normally what I have.
The atom type in pdb seems different from that in pdbqt, and I wonder
whether AutoDock (or any other handy software) has a facility to convert the
atom type as well so that it will be understood by AutoDock. Thanks! |
|
m**********2
发帖数: 2646 | 3 NWTSC-PDBQT-HXMBP
NSPCX-SWBGF-QZSLH |
|
n*******e
发帖数: 3141 | 4 I think babel does that.At least pdb->pdbq
There is probably a program or python script that comes with Autodock
package too. Read the autodock tutorial, it definitely tells you how to
prepare the ligand somewhere
the |
|
F********E
发帖数: 1025 | 5 It seems Babel even doesn't convert to pdbq. So sad. |
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