[gmx-developers] distance restraints and domain decomposition

[Bert de Groot]

On 06/07/18 16:22, Berk Hess wrote:
> If you are sure the x, y and z components are shorter than half the box 
> diagonal, your results should be fine.

so far, so good. The involved distances behave as expected based on the 
restraint input in the simulations thus far so the restraints seem to be doing 
what they should.

>
> If you think such a setup is important to run efficiently in parallel, we can 
> think of ways to make this work.

thanks. Right now I cannot judge how frequently we'll need a setup like this in 
the future. For the current set it appears we'll be able to get decent 
throughput on available openMP nodes.

cheers

Bert


>
>  Cheers,
>
> Berk
>
>