[gmx-users] The precision from gmxdump

[David]

On Fri, 2005-08-05 at 13:40 -0700, Tanping Li wrote:
> 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....  
yes.

if you continue a run the constraints have already been applied.
if you apply them twice your run will not be continuous anymore.
> 
> 
> 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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> > 
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> 
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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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