"constraint failure in rattle algorithm"

From: soroush ziaei (soroush.ziaei7337_at_gmail.com)
Date: Tue May 21 2019 - 17:31:21 CDT

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hi NAMD users,
recently, I have minimized 180000 atoms with NAMD 2.13 in 10000 steps and
some extra option that has been used is:
#
timestep 1
nonBondedFreq 2
fullElectFrequency 4
stepsPerCycle 20
wrapWater on
wrapAll on
rigidBonds all
after that, the simulation has finished without any error in the terminal
and DCD file of MD run created...
but when I see the log file of the last part of the simulation (MD run),
some errors about rattle algorithm has appeared!
why?
how can I understand the root of this error?

best regards,
Soroush

• Next message: Monika Madhavi: "how to switch off hydrogen bonds in TIP4P/2005 water"
• Previous message: Francesco Pietra: "Running broken-symmetry with namd-orca"
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• Reply: Geist, Norman: "NAMD with infinite cutoffs?"
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