Problem in running autodock4.2

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Problem in running autodock4.2

Postby maheshhegade » Fri Jun 14, 2013 1:18 pm

Hi, i have been using 64 bit pc, and running autodock in MGL 1.5.6 as well as pyrx. Both cases autodock wont run properly, it shows Docking instance has no attribute 'ligMol' ,i have checked dlg file, it shows successful completion. What could be the problem? :roll:


ERROR|2013-06-14 18:27:50,532|Open C:\Users\HP\.mgltools\PyRx\Macromolecules\3V3BM\MH2_uff_E=518.12\3V3BM_MH2_uff_E=518.12.dlg for details.
Docking instance has no attribute 'ligMol'


Grid Atom Minimum Maximum
Map Type Energy Energy
(kcal/mol) (kcal/mol)
____ ____ _____________ _____________
1 A -0.84 2.01e+005
2 C -0.94 2.01e+005
3 Br -1.33 2.11e+005
4 HD -0.72 1.08e+005
5 N -0.95 2.00e+005
6 e -31.88 1.56e+001 Electrostatic Potential
7 d 0.00 1.51e+000 Desolvation Potential


* Note: Every pairwise-atomic interaction was clamped at 100000.00


C:\Program Files (x86)\The Scripps Research Institute\AutoDock\4.2.5.1\autogrid4.exe: Successful Completion.
Real= 15.32s, CPU= 14.93s, System= 0.06s
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maheshhegade
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Re: Problem in running autodock4.2

Postby sargis » Thu Oct 17, 2013 11:28 pm

Hi, could you please upload C:\Users\HP\.mgltools\PyRx\Macromolecules\3V3BM\MH2_uff_E=518.12\3V3BM_MH2_uff_E=518.12.dlg

I have recently fixed an issue that was causing problems when dealing with ligands with long file names - https://sourceforge.net/p/pyrx/code/154

You can edit C:\Program Files\PyRx\Lib\site-packages\PyRx\vsModel.py and add the following code before line #478 to see if that fixes it.
Code: Select all
txt = txt.replace(basename, basename+" ")

Thank you for using PyRx!
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