Re: ABF simulation with extendedLagrangian on keeps crashing

From: Ajasja Ljubetič (
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.


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--

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:09 CST