[gmx-users] settle problem

[Christoph Freudenberger]

Is the error appearing repeatedly or just twice like posted?

Valentin Gogonea wrote:
> Dear Gromacs users,
> 
> I am doing simulations on a protein in water. Part of the protein and 
> the box is frozen. After a while I get the following message:
> 
> t = 0.506 ps: Water molecule starting at atom 28740 can not be settled.
> Check for bad contacts and/or reduce the timestep.Wrote pdb files with 
> previous and current coordinates
> 
> t = 0.510 ps: Water molecule starting at atom 28740 can not be settled.
> Check for bad contacts and/or reduce the timestep.Wrote pdb files with 
   ^^^^^^^^^^^^^^^^^^^^^^
      Try to that, maybe a water molecule got trapped somewhere in
      the frozen part.

-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785