Constraint failure in RATTLE algorithm

From: Stefano Guglielmo (stefano.guglielmo_at_unito.it)
Date: Tue Mar 01 2016 - 19:18:05 CST

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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,
Stefano

-- 
Stefano GUGLIELMO PhD
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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