[gmx-users] umbrella sampling pulling direction

Nikhil Maroli scinikhil at gmail.com
Wed Nov 23 08:01:29 CET 2016

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

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.


Nikhil Maroli

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