Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Energy interpretation of Autodock cpu output in dlg format #265

Open
srilekha1993 opened this issue Apr 30, 2024 · 1 comment
Open

Energy interpretation of Autodock cpu output in dlg format #265

srilekha1993 opened this issue Apr 30, 2024 · 1 comment

Comments

@srilekha1993
Copy link

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
Copy link

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).

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants