Hi, I did use the setup.sh script provided in the tutorial, and it created 2 master folders : COMPLEX and :LIGAND
Inside COMPLEX directory, I have 3 folders --> decharge, recharge, vdw_bonded…
If I am doing a absolute free energy calc, I do not need to use the recharge steps, right?
My ligand Is 10 atoms; I need to disappear it for calc the absolute FE of bidning using TI.
Please suggest if what I am understanding is wrong.
Thanks
Debarati
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Received on Wed Oct 23 2019 - 07:00:02 PDT
