Error in equlibration

From: Wei Liu (wei.liu_at_biosci.ki.se)
Date: Tue Jun 19 2007 - 06:50:12 CDT

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Dear users:

I am performing an MD simulation of a protein-DNA complex model in NPT ensemble. The computation stops from time to time with errors like the following.

ERROR: Constraint failure in RATTLE algorithm for atom 26332!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.

Any one who knows what was the reason for these errors? Thank you in advance!

Sincerely
Wei

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