Vinardo Scoring Function

[GasparPinto]

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]

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

[diogomart]

Fixed in 773f0fe

[RJ-Li]

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]

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...