prob. with constraints

From: Neelanjana Sengupta (
Date: Wed Aug 30 2006 - 11:08:56 CDT

I am doing a simple simulation of a molecule in a solvent. After
minimization, I performed a constraint simulation of the molecule's heavy
atoms at constant (NPT). This ran OK.
On following it with ANY of these: a) NPT without the constraints, b) NVT
with the constraints, c) NPT with smaller constraints.

In each case, the simulation crashes with the same error:

ERROR: Constraint failure in RATTLE algorithm for atom 1128!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely.

Now, atom 1128 is an atom in a solvent molecule. Could anybody propose an
explanation for this?


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