Cannot generate .glg and map files

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Cannot generate .glg and map files

Postby caroline27 » Mon Jan 26, 2015 3:10 am

Dear Sargis,

I already purchased and installed the pyrx 0.9.2 for windows and it was doing fine but lately I experienced some problems:
1) When I input my macromolecules, it was doing fine. But when I input another macromolecule which is 1LPB, it didn't generate the .glg; .gpf; .maps.fld;, only .pdbqt and conf.txt were generated --> still happens until now

2) the next following day (until now) whenever I selected the macromolecule, on the controls window, it appeared as no macromolecule selected --> this already solved :D

please kindly help me to solve these problems

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Re: Cannot generate .glg and map files

Postby sargis » Tue Jan 27, 2015 2:52 am

Dear Caroline,

Thank you for purchasing PyRx and uploading the input files. I see that C:\Users\HP\.PyRx_workspace\Ligands contains 4 pdb files. AutoDock needs these input files to be in pdqt format instead. Please move these files to a different location, open them with PyRx, right-click on each of these molecules under Molecules tab and click on AutoDock -> Make Ligand menu. This will create pdbqt file suitable for AutoDock.

Please let me know if you get any error message.

Thank you for using PyRx!
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