ADL: Epdb keyword and Energy evaluations

Hassan Thomas Mamdani h.mamdani at ucl.ac.uk
Mon Jun 22 09:36:24 PDT 2009


Hello All

I am trying to rescore some ligand poses without re-running a docking. 
I'm getting an error with compute_autodock41_score.py and wanted to try
using the Epdb keyword to run autodock4 with the full grid calculation.  I
was looking for some pointers on where to insert the keyword in the dpf
file and if anybody know if it is possible to set the Epdb parameter using
the prepare_dpf4.py script.  I'm doing a virtual screening project and
working with a subset of 50 ligands... I'd rather not indiviually edit 50
files and the method has to scale to larger.

Thanks in advance for your help.

Hassan



More information about the autodock mailing list