problem during absolute binding energy calculation

[mayank-kohli]

Hi,
When I run the absolute calculation protocol, I got the error below

subprocess.CalledProcessError: Command '['tleap', '-f', 'leap.in']' returned non-zero exit status 31.

I think that the subprocess error related to the tleap might be from the amber tleap.
Could you tell me what I am missing...

Thank you

[mayank-kohli]

Either it is showing the above error or It is getting stuck while adding the ions as shown in the image below.

The examples are running without any error, but when I am using my protein and ligand complex its getting stuck.

[andrrizzi]

Hi @mayank-kohli . It looks like your input file don't agree well with AMBER's Leap preparation program. I'd suggest to take a look at the Leap log file (which should be in the setup/ folder of your system for a more specific look about what is going on.

[mayank-kohli]

Log file also have the same data.