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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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Vinardo Scoring Function #186

Closed GasparPinto closed 1 year ago

GasparPinto commented 1 year ago

Hi,

I am getting this error:

ERROR: Cannot do the global search. Affinity maps were not initialized.

I am trying to run a batch job with the command vina --receptor rigid.pdbqt --flex flex.pdbqt --scoring vinardo --batch ligands/*.pdbqt --config config.txt --exhaustiveness 64 --dir results

The same error occurs when I change "--receptor rigid.pdbqt" to "--maps rigid"

The first command works perfectly fine without the "--scoring vinardo".

Thank you in advance for the help

diogomart commented 1 year ago

Thank you for reporting! Will post back when fixed :-)

diogomart commented 1 year ago

Fixed in 773f0fe01cb51db310ddc3d1754593ff9564039b

RJ-Li commented 1 year ago

Hi,

I am getting this error:

ERROR: Cannot do the global search. Affinity maps were not initialized.

I am trying to run a batch job with the command vina --receptor rigid.pdbqt --flex flex.pdbqt --scoring vinardo --batch ligands/*.pdbqt --config config.txt --exhaustiveness 64 --dir results

The same error occurs when I change "--receptor rigid.pdbqt" to "--maps rigid"

The first command works perfectly fine without the "--scoring vinardo".

Thank you in advance for the help

Sorry to interrupt you, but I wonder why you use vinardo to do flexible docking jobs rather than vina socring funtion, is there any rule or experiences of this?

GasparPinto commented 1 year ago

I was

Hi, I am getting this error: ERROR: Cannot do the global search. Affinity maps were not initialized. I am trying to run a batch job with the command vina --receptor rigid.pdbqt --flex flex.pdbqt --scoring vinardo --batch ligands/*.pdbqt --config config.txt --exhaustiveness 64 --dir results The same error occurs when I change "--receptor rigid.pdbqt" to "--maps rigid" The first command works perfectly fine without the "--scoring vinardo". Thank you in advance for the help

Sorry to interrupt you, but I wonder why you use vinardo to do flexible docking jobs rather than vina socring funtion, is there any rule or experiences of this?

Not really, I was just playing around to get acquainted with Vina and its offspring tools. No reason other than that...