Constraint failure in RATTLE algorithm

From: Stefano Guglielmo (
Date: Tue Mar 01 2016 - 19:18:05 CST

Dear NAMD users,

as trying to restart a simulation of a protein in a water sphere, already
minimized and gradually equilibrated from 10 to 310 K, NAMD complains with
the following error message:

ERROR: Constraint failure in RATTLE algorithm for atom 4923!

Unexpectedly atom 4923 is a nitrogen atom (I checked with NAMD counting!)
involved in an dihedral constraint.

Any suggestions?

Thanks in advance,

Assistant Professor of Medicinal Chemistry
Department of Drug Science and Technology
Via P. Giuria 9
10125 Turin, ITALY
ph. +39 (0)11 6707678

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