[gmx-users] water can not be settled

[Justin Lemkul]

On 12/30/12 6:25 AM, Shima Arasteh wrote:
> Hi,
>
> If I get a fatal error of " water molecule can not be settled", where in log file or bash I can find the disturbing water molecules? Would you please guide me? I constantly get this fatal error! :-(
>

http://www.gromacs.org/Documentation/Errors#LINCS.2fSETTLE.2fSHAKE_warnings

The error tells you which atom is the problem ("Water molecule starting at atom 
XXX can not be settled").

-Justin

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================