Re: ABF simulation with extendedLagrangian on keeps crashing

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Tue Apr 19 2011 - 11:05:09 CDT

This is strange: I sent the whole mail, but it seems only half got sent
though the list. Trying again...
Dear all,

I have a 2D ABF simulation that keeps crashing after several ns.
The error is:
ERROR: Constraint failure in RATTLE algorithm for atom 202!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.
(this atom is the hydrogen connected to the beta carbon)

if I turn rigid bonds of I get:
FATAL ERROR: High global exclusion count! System unstable or pairlistdist
or cutoff too close to periodic cell size.

FATAL ERROR: See http://www.ks.uiuc.edu/Research/namd/bugreport.html

The metadynamics simulation with the same colvars appears to be ruining OK
(but it's not writing a PMF)

The system is an alanine alpha helix in vacuum, spin-labelled at the middle--001636284fe6244f5e04a147ace8--

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