[gmx-users] The precision from gmxdump

[Tanping Li]

Dear David,

Thank for your quick reply. I checked the previous
messages just now. If I want to use grompp -e -t to
continue a run, I also need to turn on the
unconstrained-start.
If I use tpbconv, the unconstrained-start is
automatically turned on. Do I state correctly? But I
can't understand this point....  


Best
Tanping 



--- David <spoel at xray.bmc.uu.se> wrote:

> On Fri, 2005-08-05 at 09:16 -0700, Tanping Li wrote:
> > Dear all,
> > 
> > I am donging a long double precision run of
> protein
> > system. I noticed that the *.gro file from the
> > simmulation is only in 3 demical places, so I
> extract
> > the gro file from trr by myself using -ndec 15.
> Then,
> > I use grompp to prodece tpr file. Is the procedure
> > correct?
> > '
> Use g96 files.
> You can also use tpbconv to produce new tprs, or
> grompp -e -t
> 
> > But when I check the *.tpr file by gmxdump, I find
> the
> > precison is only in 5 demical places. I feel a
> little
> > bit neverous. appretiate your help.
> The dump only shows limited precision but it is
> there.
> 
> 
> > 
> > 
> > Best
> > Tanping
> > _______________________________________________
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> -- 
> 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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