Rattle algorithm failure while restarting metadynamics simulation

From: Monika Kumari (Monika.Kumari_at_chemistry.iitd.ac.in)
Date: Fri Oct 29 2021 - 09:40:13 CDT

Dear all,
I am running a well-tempered metadynamics simulation with 2 fs timestep
using NAMD which is running fine but when I restart the run, it gives the
rattle algorithm error. What can the possible things I might be
overlooking. Please suggest.
Though after reducing the time step, the error disappears.

Also, when I ran two simulations parallelly with exactly same files, the
colvar trajectory was different. Being molecular dynamics a deterministic
simulation, how could it happen?


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