The Molecular Graphics Laboratory Forum

Problem with pdbqt genereted by raccoon
Page 1 of 1

Author:  rathjyoti [ Sat Feb 15, 2014 11:52 am ]
Post subject:  Problem with pdbqt genereted by raccoon

The pdbqt genereted with raccoon is looking all together different from that genereted with autodock tool. Moreover, when I perform virtual screening with autodock tool genereted pdbqt i am getting success but with those genereted with Raccoon give some erratic result i.e. segmentation fault is marked and the dlg file is incomplete. please help me overcome the issue. Please find the pdbqt (ligand001.pdbqt) file genereted with ADT and that generated with raccoon (ligand_1.pdbqt) attached herewith.

ligand_1.pdbqt [2.57 KiB]
Downloaded 368 times
ligand001.pdbqt [2.77 KiB]
Downloaded 385 times

Author:  stefano [ Thu Apr 30, 2015 10:39 pm ]
Post subject:  Re: Problem with pdbqt genereted by raccoon

The problem is not with Raccoon or ADT, but with your input structures.
The structure in the file "ligand_1.pdbqt" has no 3D coordinates, so you have to generate them elsewhere.


Page 1 of 1 All times are UTC
Powered by phpBB® Forum Software © phpBB Group