Fw: Constraint failure in RATTLE algorithm

From: Zhong Wenyu (wyzhong78_at_hotmail.com)
Date: Sun Sep 19 2004 - 02:14:27 CDT




Hi,everyone.
I am trying to simulate a system containing protein, membrane and water with NAMD.
After some steps of minimization, the simulation began running under 310K, and then the simulation becames unstable at one random step.

ERROR: Constraint failure in RATTLE algorithm for atom 167282!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 167291!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.

I have repeated this simulation several times and encounter the same problem. It always stoped at a random step and the "question" atom were one or sevral random hydrogens belong to lipid.
I have read the previous posts but they are not the same case.

The "log" file is too big, so I delete part of content I think is not important.
Thanks!


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