[gmx-users] implicit solvent LINCS errors

[Mark Abraham]

On 31/05/2011 8:50 AM, Justin A. Lemkul wrote:
> One option that might be advantageous is to use the all-vs-all kernels 
> for a speed upgrade.  You can accomplish this with:
>
> rlist = 0
> nstlist = 0
> rvdw = 0
> rcoulomb = 0
> rgbradii = 0
> pbc = no
> comm-mode = angular
>
> You'd have to run with mdrun -pd (particle decomposition), but the end 
> result can be quite fast and you avoid potential periodicity effects.

You don't have to select -pd, it is chosen for you by a subset of the 
above combination of settings.

Mark