From: Shirley Hui (shirleyhui_at_alumni.uwaterloo.ca)
Date: Sun Jun 12 2005 - 22:21:09 CDT
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:
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:
Thanks for any help.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:39:33 CST