[gmx-users] Strange behavior of water droplet on a solid surface with Verlet cutoff scheme in GMX 5.0.4

[Mark Abraham]

Hi,

If there was an empty domain, that might cause artefacts if you ran with
GPUs. Fixed in 5.0.5

Mark

On Tue, Jun 30, 2015 at 11:35 AM Jan Jirsák <janjirsak at gmail.com> wrote:

> Dear community,
>
> I simulate a droplet made of rigid SPC waters (ca 10000 molecules)
> lying on a solid surface placed at z=0 represented by LJ atoms with
> fixed coordinates. Using cutoff-sheme = Verlet with quite long cutoff
> (3.0nm) produces a strange spurious force, which seems to pull the
> droplet towards the origin (or maybe in the -1,-1,0 direction). It is
> not caused by particular configuration, because even when I rotate the
> setup by 180 deg., the strange force still pulls the droplet in the
> same direction - to the origin, i.e. in the opposite direction
> relative to the configuration.
>
> When I decrease the cutoff to, say, 1.9 nm or when I use a group
> scheme instead, the artifact disappears.
>
> Does anybody have a clue what could be happening? Does anybody observe
> anything similar?
>
> With kind regards,
> Jan
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