From: Stefano Guglielmo (stefano.guglielmo_at_unito.it)
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.
Thanks in advance,
-- 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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