[gmx-users] Pulling COM option

[Angela Marcela Murcia Rios]

Hi there!


I am currently new to the pulling COM option on GROMACS 2016.3 and I would like to use it simply as a pulling force on a protein. My goal is to rotate this protein 360 degrees by continuously changing the pulling vector until I get a full rotation. But I do not want to add torque, just a pull on one side of my protein.


I am currently not sure how to approach this. I am not sure what choosing a reference does and how the program calculated the pulling distance based from this reference and the vector you specify.


If anyone is kind enough to help me understand what the program  is doing, it would be greatly appreciated.



Angela