[gmx-users] water molecule cannot be settled

Carla Jamous carlajamous at gmail.com
Tue Sep 29 11:38:56 CEST 2009

I have a problem with water molecules in my system: I'm using Gromacs with
ffamber94 force-field. During minimization, I have this message:

t = 0.014 ps: Water molecule starting at atom 10045 can not be settled.
Check for bad contacts and/or reduce the timestep.Wrote pdb files with
previous and current coordinates

The minimization converged. However, molecular dynamics were stopped.
I tried minimization with different parameters: Flexible,
position-restrained, reducing my timestep, etc... and nothing worked.

I also tried one simulation with TIP3P water model and another simulation
with SPC water model and I still get the same error.
I tried to access: oldwiki.gromacs.org but access is denied.

Please does anyone have a solution to propose?

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