[gmx-users] calculation the force of interaction

[Mark Abraham]

>   Hello,
>
> In the same context that my question of yesterday (see the post at the
> end of this message), I'm interested in calculating the force of the
> interaction between lipids and solvent. More precisely, I want to
> calculate the norm of the force vector related to all non-bonded
> interactions (LJ+Coulomb). Is it possible to do that in Gromacs without
> severely hacking the code? I have searched in the mailing-list but have
> found only few posts about that, all on the developer mailing-list.

I wrote some code that did something similar to this in order to find RMS
errors in (the norm of?) nonbonded forces when optimizing PME parameters.
It's been a while since I looked at it, and I'm skeptical that group-wise
decomposition would be easy to hack in, but I'll have another look at what
the code did.

Mark