[gmx-users] Fatal error: Frame contains more atoms than expected
David van der Spoel
spoel at xray.bmc.uu.se
Wed May 19 14:34:37 CEST 2004
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
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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