Can a small langevinDamping coefficient lead to 'ERROR: atoms moving too fast'?

From: Jose Borreguero (
Date: Mon Aug 26 2013 - 08:24:32 CDT

Dear NAMD gurus,

I am several NPT equilibrium simulations with langevinPistonPeriod=100 and
langevinDamping=0.1 (manual recommends langevinDamping=5) because I wanted
a light coupling of the system with the thermal bath.

A few of the simulations aborted with the following message:
"ERROR: Atoms moving too fast; simulation has become unstable."
Could a small damping coefficient lead to such errors? If so, what would be
the scenario giving rise to some atom moving too fast?


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