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

Alexander Alexander alexanderwien2k at gmail.com
Sat Apr 16 15:58:09 CEST 2016

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.


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