Constraint failure in RATTLE algorithm

From: Douglas Houston (
Date: Wed Jun 18 2014 - 12:29:48 CDT

Hi all,

I keep encountering the following fatal error:

ERROR: Constraint failure in RATTLE algorithm for atom 189!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.

The atom itself varies. I have searched previous messages and tried
the suggestions (smaller timestep, minimization overkill, etc.) to no

What else could I try to get my simulation to finish? I have attached
my .conf file so you can see my system and the simulation parameters I
am specifying.


Dr. Douglas R. Houston
Institute of Structural and Molecular Biology
Room 3.23, Michael Swann Building
King's Buildings
University of Edinburgh
Edinburgh, EH9 3JR, UK
Tel. 0131 650 7358

The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.

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