[gmx-users] Water molecule starting at atom 18511 can not be settled

[Mark Abraham]

Hi,

You will always need a sound model physics and a starting configuration
that is close enough to consistent with that. Which aspect do you think is
wrong?

Mark

On Sat, Apr 16, 2016 at 3:58 PM Alexander Alexander <
alexanderwien2k at gmail.com> wrote:

> Dear Gromacs user,
>
> The minimisation (steepest descent) of water on surfaces of a nickel
> intermetallic compounds works fine if epsilon in the nonbond_params below
> is 17.0 (harvested from LJ(10-4)) but it will crash immediately if epsilon
> is elevated to 64.65 (harvested from LJ(12-6) or LJ(9-6)) with settling
> problem of one water molecule.
>
> [ nonbond_params ]
> ;     ai       aj    funct     sigma(nm)      epsilon (kj/mol)
>       Ni     OW     1          0.2072             64.65
>
> The settling problem of the molecule has been already discussed many times
> in mailing list but no helpful solution has been proposed yet.
> So any solution would be highly appreciated.
>
> Cheers,
> Alex
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