[gmx-users] Water molecule can not be settled

[Mark Abraham]

Robert Fenwick wrote:
> 
> Hi,
> 
> My simulation has fall over with this error:
> 
> t = 501.346 ps: Water molecule starting at atom 8367 can not be settled.
> Check for bad contacts and/or reduce the timestep.Wrote pdb files with 
> previous
> and current coordinates
> 
> What can I do to fix it? There are a few other that have had this 
> problem on the list, but none are using 3.3.3 or have posted the solution.

Well, have you tried "checking for bad contacts and/or reducing the 
timestep"?

Check out 
http://wiki.gromacs.org/index.php/Errors#LINCS.2FSETTLE.2FSHAKE_warnings 
for more background.

Mark