cannot perform contact_analysis

[alfredoq]

Good morning, I am trying to use the 'contact_analysis' option however I cannot find out how the job is invoked. I have already docked my ligand, thus the corresponding .xml and .dlg files are in the directory. I run the following command:

_autodock_gpu_128wi --xml2dlg ligand.xml --contactanalysis 1 --dlg2stdout 1

but I get the following error:

AutoDock-GPU version: v1.5-release

Analyzing 1 xml file (contact analysis cutoffs: R=2.1 Å, H=3.7 Å, V=4.0 Å)

Error: No ligand or flex res file specified.

_Error in initliganddata, stopped job.

Error in setup of Job #1: ( Grid map file: receptor.maps.fld ) ( Ligand file: ligand.pdbqt ) Run time of entire job set (1 file): 0.080 sec Processing time: 0.000 sec

Warning: The following jobs were not successful: Job 0: ligand.pdbqt

In addition, if i specify explicitly the corresponding ligand the same error is obtained. Also, if he 'contact_analysis' option is passed along with the docking command, no result is obtained,

Any hint on how to perform the contact analysis is greatly appreciated,

Thanks in advance for the support,

kind regards

Alfredo

[atillack]

@alfredoq Thank you reporting this. This is a bug that snuck in with the simple covalent code after the 1.5.3 release (https://github.com/ccsb-scripps/AutoDock-GPU/releases/tag/v1.5.3).

A fix is in preparation and I'll PR it soon.

[alfredoq]

thank you @atillack for the update. Great news a fix is in preparation, kind regards Alfredo

[alfredoq]

@atillack , good morning, has this issue having to do with contact analysis been solved in the current code?

kind regards

Alfredo

[atillack]

@alfredoq Yes, the current develop branch contains the fix (see PR #195 above).

[alfredoq]

Thank you for the reply @atillack