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

[Yuliana Bosken]

Hi,
I used this tool for my protein, not sure if it would work for you:
https://github.com/HITS-MBM/gromacs-fda/releases
https://bmcbioinformatics.biomedcentral.com/articles/10.1186/1471-2105-12-101

It calculates pair-wise forces between individual residues and you can
choose between scalar or vector output values.

Best,
Yuliana

On Thu, Apr 18, 2019 at 1:27 PM 1185201182 <1185201182 at qq.com> wrote:

> 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?
>
>
>
> Thanks
>
>
>
> Fan
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-- 
Yuliana Bosken