You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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
The text was updated successfully, but these errors were encountered:
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
The text was updated successfully, but these errors were encountered: