[gmx-users] -ndec 30

[Nguyen Hoang Phuong]

On 11 Nov 2003, David van der Spoel wrote:

> On Tue, 2003-11-11 at 12:52, Nguyen Hoang Phuong wrote:
> > Dear All,
> >
> > I did run the simulation for 100ps and I would like to continue for
> > another 100ps. In the second run, the input file of coordinates and
> > velocities are taken from the first trajectory with the option -t when
> > running grompp.
> >
> > Alternatively, I use trjconv to convert the last snaphshot of the first
> > trr file to the gro file with the option -ndec 30 (30 number of decimal
> > place) to make sure that the precision of this file is as high as that of
> > trr file. If I start the second run from this gro file then the
> > simulation is crashed. If -ndec 6 or -ndec 15 etc. then OK. Thanks in
> > advance for any explainations.
>
> have you looked at the gro file? Is it OK? Are the first decimals the
> same as in the -ndec 6 case?
>

yes, they are the same. I know why the simulations are crashed.

Using (trjconv -ndec 30 -o xx.gro) I got a file name xx.gro and then do
(trjconv -f xx.gro -ndec 30 -o xx.trr) I got the file xx.trr. The
simulations starting with xx.trr are crashed because the coordinates and
velocities in this file are not correct (containning some strange
numbers).

Does anyone know the reason?

Phuong

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> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assist. 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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