RE: ERROR: Constraint failure in RATTLE algorithm for atom 127!

From: Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Wed Apr 13 2005 - 16:20:53 CDT

Are you adequately heating and equilibrating your system? I guess the
problem is more related to this phase of the simulation.

Just try to gradually heat your system; I guess it'll solve the problem.
Hope it works!
Peace,

Michel

-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On
Behalf Of Shahid Qamar
Sent: Wednesday, April 13, 2005 2:20 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: ERROR: Constraint failure in RATTLE algorithm for atom
127!

Hi,
I am running a SMD simulations. Where I have Polymer and a ring. The
polymer
goes through the ring and I apply a force to the ring to thread the
polymer.
But it gives me the error

ERROR: Constraint failure in RATTLE algorithm for atom 127!
ERROR: Constraint failure; simulation has become unstable.

Any idea what is this error and how I can get rid of it.

Thanks

Shahid

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