[gmx-users] Fatal error: Frame contains more atoms than expected

[SANTINI sebastien]

On Tuesday 11 May 2004 13:02, David van der Spoel wrote:
> On Tue, 2004-05-11 at 12:22, SANTINI sebastien wrote:
> > On Tuesday 11 May 2004 11:56, David van der Spoel wrote:
> > > then I don't know. If you have saved the trajectory in the trr file as
> > > well, you can try to restart the simulation from 1800 ps.
> >
> > thanks for your help,
> > I have already tried to restart the simulation from 1.790 ns.
> > the simulation have crashed around 200 ps after with the same problem.
> >

It seems the problem came from the peptide (a dimer) that went out of the box.

using a larger box with the comm_mode = Linear the crash does not happen 
anymore (but i'm still waiting for longer simulations). 

thanks for time and helpfull discussions

Seb.
-- 
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Sebastien SANTINI, PhD Student
sebastien.santini at igs.cnrs-mrs.fr
Tel:   +33 4 91 16 44 55                Fax:   +33 4 91 16 45 49
Laboratory of Structural & Genomic Information (IGS), UPR2589 - CNRS
Institute of Structural Biology & Microbiology (IBSM)
31 Chemin Joseph Aiguier, 13402 Marseille Cedex 20, FRANCE
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