RATTLE algorithm

From: Mihaela Drenscko (quo.physics_at_gmail.com)
Date: Mon Feb 25 2013 - 17:56:25 CST

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Hi,

I am running a simulation and I get the following error:

ERROR: Constraint failure in RATTLE algorithm for atom 82!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.

How do I fix it?
Thanks,

Mihaela

• Next message: Siri Søndergaard: "LES very slow"
• Previous message: JC Gumbart: "Re: ABF thermostats and energy introduced into the system"
• Next in thread: Norman Geist: "AW: RATTLE algorithm"
• Reply: Norman Geist: "AW: RATTLE algorithm"
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