RATTLE failure

From: Philip Peartree (P.Peartree_at_postgrad.manchester.ac.uk)
Date: Tue Sep 04 2007 - 06:54:56 CDT

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Hi All,

I'm getting a "ERROR: Constraint failure in RATTLE algorithm" in my simulations,
anyone know what could cause this? I read on the list that increasing the
Margin parameter could help, so I set it at 1.0, would further increases help
or is it something more fundamental? My sim is a protein in an 80x70x80 water
box, with PME and this part of the simulation it fails in has the backbone
atoms fixed but all others free? It happens after about 200ps. Previously
(before setting the Margin parameter) it happened after about 30ps.

Philip Peartree

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