[gmx-users] Methodology to determine permeability and diffusivity by constrained water molecule using umbrella constraint

jay patil jpatil911 at gmail.com
Mon Jul 24 12:43:14 CEST 2017

Dear users,
If a molecule is constrained in Bilayer using COM pulling. And I am interested in recording force. Which will be used for calculating PMF and subsequently diffusivity and permeability. I am using pull = constraint 
Can I use pull = umbrella?
How to get the force and use it to calculate PMF and diffusivity using umbrella pulling ?
Any suggestion will be helpful.


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