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! | n*******e
发帖数: 3141 | 2 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
【在 F********E 的大作中提到】
: 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 | 3 It seems Babel even doesn't convert to pdbq. So sad.
【在 n*******e 的大作中提到】
: 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
|
|
