Re: ABF simulation with extendedLagrangian on keeps crashing

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Fri Apr 22 2011 - 03:34:29 CDT

Hi Jerome,

In general, I have found that stability can be a problem in extended
> Lagrangian simulations when biasing forces become large. Just to
> check, are you running the latest code? There used to be a bug in the
> integrator that made it much less stable than it should have been. The
> fix went into CVS on January 13.

I'm running NAMD 2.8b1 for Win32-multicore (Built Sat Mar 26 11:16:14 CDT
2011), so this fix should already be included.
I tried adding oneSiteSystemForce to the dhedral (phi) definition, but
without success.

I also find it strange that metadynamics simulations with the same colvars
also crash, although after a much longer period and much less spectacularly--485b397dd0b9f3f49e04a17db91a--

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