Problem facing while generating Boresch restraints
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shilpa888 commented
Hello,
I want to generate Boresch restraints for my systems to be used later in ABFE calculation. I am not confident in selecting the parameters manually, so I found YANK can do that for you. I have installed YANK and I am able to run it but when I asked it to generate restraints automatically it says "unallowed value auto_protocol". I am attaching my yaml script here.
yank.txt
Any help would be much appreciated.
Thank you.
Shilpa