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ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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Energy interpretation of Autodock cpu output in dlg format #265

Open srilekha1993 opened 2 months ago

srilekha1993 commented 2 months ago

1jla_psw.txt The above file is the output of autodock cpu. Can anyone help me out what is the final energy value after docking?

rwxayheee commented 2 months ago

Hi @srilekha1993 This looks like a .dlg file from AutoDock4.2. Would you like to open and visualize the structures, or are you more interested in numerical outcomes?

To visually inspect the outputs, Auto Dock Tools has the GUI to read conformations from .dlg and run some basic analyses (there are many good videos on the net if you're interested).

To get the numerical outcomes (energies), look at the two main tables in the file (CLUSTERING HISTOGRAM and RMSD TABLE).