[gmx-users] umbrella sampling pulling direction

[Nikhil Maroli]

Dear all,

My ligand is somewhat inside the protein and im confused in which direction
i should pull the ligand for umbrella sampling. I have attached the *.gro
file.

In my previous US systems ligand was on the 'surface of the protein' so
that it was easy to pull on y or z- direction.

https://goo.gl/qDXojD

-- 
Regards,
Nikhil Maroli