Hi, I’d like to calculate number of bounded water(Non free water) near N+ group in my Polymer/Water system. Is there any way to calculate average number of water within a specific distance from N+ as a function of time? And, how can I define distance to consider just bounded water? Thanks a lot 1 post - 1 participant Read full topic

GROMACS version: 2016.4 Hi all, I am trying to simulate a surface to study interactions between it and other molecules sitting on top. In my minimisation .mdp file I have freezegrps = G freezedim = Y Y Y which I’m using to freeze the surface in its position. When I complete the minimisation step, half of the surface remains with its initial coordinates but t…