Simulation terminating due to RATTLE constraint failure

From: Shirley Hui (shirleyhui_at_alumni.uwaterloo.ca)
Date: Sun Jun 12 2005 - 22:21:09 CDT

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Hi,
I am running a simulation and for some reason, the simulation seems to be stopping prematurely, usually a few timesteps into the simluation after minimization.
The errors are:

ERROR: Constraint failure in RATTLE algorithm for atom 2038!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.

I saw another posting for a similar problem here:
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/0042.html

As suggested I viewed the DCD file in VMD for the minimization but nothing seems to be wrong.

I've included the configuration file, and the out put file here:

Config file:
http://www.cs.uwaterloo.ca/~s2hui/dropbox/cll.namd

PDB file:
http://www.cs.uwaterloo.ca/~s2hui/dropbox/cll-solvate.pdb

PSF file:
http://www.cs.uwaterloo.ca/~s2hui/dropbox/cll-solvate.psf

OUTPUT file:
http://www.cs.uwaterloo.ca/~s2hui/dropbox/test.log

Thanks for any help.
shirley

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