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

[David van der Spoel]

On Wed, 2004-05-19 at 14:14, SANTINI sebastien wrote:
> 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). 

do you mean you had the comm-mode = angular when the crash happened, but
with comm-mode = linear it works?


> 
> thanks for time and helpfull discussions
> 
> Seb.
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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