"Could not identify ligand atom type Ni"

[pattabik83]

Hi!

I am trying to do a docking with CNT molecule which contains Ni, Mg and O atoms. I am able to do the docking with autodock4 in windows and linux by adding the parameter file in gpf and dpf files.

But in autodock-gpu, I am unable to run the same system. This is the command I gave

autodock_gpu_64wi --ffile protein.maps.fld --lfile ligand.pdbqt --derivtype Ni --nrun 100

Thanks.

[diogomart]

Hi,

Autodock-gpu can't read the parameter file, but it can pretend that Ni is, for example, Mg, with --derivtype Ni=Mg.

Related to #190

[pattabik83]

Thanks for the prompt response. Great! it worked. Thanks for the gpu-tool.