[gmx-users] exclude pairs from nb pairlist

[Pedro Alexandre Lapido Loureiro]

Citando quantix1 at gmx.de:

> Dear Gromacs users,
> 
> I'm wondering if it is possible to exclude certain atom pairs from
> the nonbonded pairlist or even to predefine a pairlist by hand
> and let gromacs (mdrun) use it instead of the one which is
> created internally.
> It is just for a simple md run in gas phase.
> Has anybody done something like this? If there is a simple
> way to achieve that, I'd really like to know.
> Thanks,
> 
> Uwe
> 
Hello,

you can use an [exclusions] item in your molecule.itp or .top file or you can
create groups (energy monitor groups) and exclude all nb interactions between
them in the molecule.mdp file.

Cheers,


--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil