[Chimera-users] Parse error in reply log

[Dr. Samson Soon]

Dear Dr. Elaine

Thank you so much for your kind advice. I would be very grateful if you could test the ligand file (E4) I’m using to dock  with 1sjo to see if the parse error persist. I will be following your advice closely & hope it solves the problem. Appreciate a lot your kind input in this matter.  

Best regards
Samson Soon, Ph.D
Infrastructure University Kuala Lumpur
Malaysia.     

Sent from Mail for Windows 10

From: Elaine Meng
Sent: Tuesday, 24 October, 2017 12:14 AM
To: Dr. Samson Soon
Cc: chimera-users at cgl.ucsf.edu
Subject: Re: [Chimera-users] Parse error in reply log

Dear Samson,
I included what you sent as plain text below so that other people can see it without using Word.

It’s not possible to tell exactly what happened unless we have your ligand file to test, since the error is something about the ligand hydrogens.  However, one thing you might try in Chimera is to delete all the hydrogens and then add them back before running the Audock Vina tool, for example, commands:

delete H
addh

Also please understand that Autodock Vina is running on a web service outside of Chimera, so the messages in the log are from that separate program (not from Chimera directly); in other words, I don’t have any deeper understanding of the messages, I can only repeat what it says in the log.  Besides the ligand hydrogen error, there is also a warning that your search box is very large, so you may want to make that box smaller.  It says “see FAQ” which is the Autodock Vina FAQ at Scripps:
<http://vina.scripps.edu/manual.html#faq>

You do not need to make the box go around the whole receptor, only around the possible binding site.

I tried docking some simple test ligand of my own against 1sj0, the same receptor you were using, and it ran without any problems.

I hope this helps,
Elaine
----------
Elaine C. Meng, Ph.D. 
UCSF Chimera(X) team
Department of Pharmaceutical Chemistry
University of California, San Francisco

> On Oct 23, 2017, at 5:13 AM, Dr. Samson Soon <samson at iukl.edu.my> wrote:
> 
> Dear experienced chimera users,
> I’m constantly failing my auto docking experiments due to the problem attached.  Solution to this problem is urgently required. Thank you for any kind assistance rendered.
> Best regards
> Samson
> 
> <Running AutoDock Vina for 1sj0.docx>
> _______
> Running AutoDock Vina for 1sj0.pdb failed; see Reply Log for more information 
> Application stderr
> -----
> Parse error on line 124 in file "ligand.pdbqt": ATOM syntax incorrect: "Ho" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive.
> -----
> Application stdout
> -----
> #################################################################
> 
> # If you used AutoDock Vina in your work, please cite:          #
> #                                                               #
> # O. Trott, A. J. Olson,                                        #
> # AutoDock Vina: improving the speed and accuracy of docking    #
> # with a new scoring function, efficient optimization and       #
> # multithreading, Journal of Computational Chemistry 31 (2010)  #
> # 455-461                                                       #
> #                                                               #
> # DOI 10.1002/jcc.21334                                         #
> #                                                               #
> # Please see http://vina.scripps.edu for more information.      #
> #################################################################
> 
> WARNING: The search space volume > 27000 Angstrom^3 (See FAQ)
> Detected 4 CPUs
> Reading input ... -----

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