RE: Constraint failure

From: Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Mon Sep 26 2005 - 13:54:52 CDT

It looks like a problem with minimization. I suggest you to increase your minimization steps. As I used to say before, if you're going directly from the minimization stage to the production one, you should ensure that you're adequately equilibrating your system.
MEF

________________________________

From: owner-namd-l_at_ks.uiuc.edu on behalf of Po Hu
Sent: Sat 9/24/2005 1:42 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: Constraint failure

Hi all,
I recently met a problem when running MD. The error messages are as follow:
ERROR: Constraint failure in RATTLE algorithm for atom 888!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 929!
ERROR: Constraint failure; simulation has become unstable.
Anybody know what's the problem here?

Thanks,
Po

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