From: Allen, Caley R (caley.allen_at_chemistry.gatech.edu)
Date: Wed Jul 27 2016 - 13:38:19 CDT
Hi.
I think this has been addressed before.
Try and read the following thread http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2012-2013/2226.html and see if it answers your question.
Cheers and good luck.
________________________________
From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of Roshan Shrestha <roshanpra_at_gmail.com>
Sent: Wednesday, July 27, 2016 1:59:49 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: SMD Constant velocity pulling
Hello everyone,
While running SMD constant velocity pulling of Ubiquitin, my simulation stopped abruptly with following error:
Error: Constraint failure in RATTLE algorithm for atom 12261
Error: Constraint failure ;simulation has become unstable
Why these errors showed up and how to eliminate them?
Thanks
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