From: Douglas Houston (DouglasR.Houston_at_ed.ac.uk)
Date: Wed Jun 18 2014 - 12:29:48 CDT
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
Dr. Douglas R. Houston
Institute of Structural and Molecular Biology
Room 3.23, Michael Swann Building
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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