The Molecular Graphics Laboratory Forum

AutoDock, AutoLigand, MGLTools, Vina, PyRx and more.
It is currently Thu Jul 19, 2018 3:44 pm

All times are UTC




Post new topic Reply to topic  [ 2 posts ] 
Author Message
PostPosted: Sat Feb 15, 2014 11:52 am 
Offline
Millimolar User
Millimolar User
User avatar

Joined: Sun Jan 19, 2014 12:50 pm
Posts: 3
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.


Attachments:
ligand_1.pdbqt [2.57 KiB]
Downloaded 367 times
ligand001.pdbqt [2.77 KiB]
Downloaded 385 times
Top
 Profile  
 
PostPosted: Thu Apr 30, 2015 10:39 pm 
Offline
MGL member
MGL member
User avatar

Joined: Mon Oct 20, 2008 6:34 pm
Posts: 200
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.

S


Top
 Profile  
 
Display posts from previous:  Sort by  
Post new topic Reply to topic  [ 2 posts ] 

All times are UTC


Who is online

Users browsing this forum: No registered users and 2 guests


You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum

Search for:
Jump to:  
POWERED_BY
Translated by MaĆ«l Soucaze © 2009 phpBB.fr