[gmx-users] How to calculate the force between two specified groups in Gromacs

1185201182 1185201182 at qq.com
Thu Apr 18 22:26:53 CEST 2019

Dear Gromacs users

I have A type molecule and B type molecule immersed in water. Now I want to calculate the force which the water exerts on A type molecule. I know that the .trr file contains force, but it is the total force which will include the force from both the water and B type molecule. Apparently, this total force is not what I want to calculate, So I wander how can I calculate the  force between A type molecule and water  in Gromacs? 



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