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Article ID: 1592 - Last Modified:

How do I get individual values for the free and the bound Liaison simulations, not just "Averaged Energy Components" values for each ligand from the log file?

These values are not written automatically if Liaison is run from Maestro. If you want access to these values, Liaison needs to be run from the command line. When you have set up your job, click the "Write" button in the Liaison panel to write the jobname.inp and the jobname_pv.maegz files to your current directory. You can then run the Liaison job from the command line using the -LOCAL option which should retain all temporary files and folders on the local host:

$SCHRODINGER/liaison -LOCAL -i jobname.inp -s jobname_pv.maegz

You should then see separate directories for each ligand, named jobname_lig_NN/. Each of these directories will have separate .log and .ave files, in which you can find energy values for the bound and free form for each term.

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