[gmx-developers] tpbconv

[David van der Spoel]

On Tue, 2002-12-10 at 11:21, Berk Hess wrote:
> > > 
> > > That's quite strange. A long time ago I rewrote the trajectory checking
> > > and I thought it would catch all errors.
> > > I assume there are no other Gromacs programs that detect an error in that 
> > > trajectory?
> > gmxcheck is made for that. Don't know whether it's perfect. There should
> > be checks in reading deep down in trnio.c I presume...
> 
> Actually all Gromacs programs, including tpbconv and gmxcheck now use the
> same io routines and the same error checking, so there is no use in running
> gmxcheck. After mailing with Bert I assume there are very large numbers
> for coordinates or velocities in his trr or nan's or inf's.
> But this is expensive to check and also checking for nan is very tricky
> and system dependent.
I think it is still useful to use gmxcheck, e.g. when you have merged
two files (with trjcat). I found errors in xtc files with it which were
due to flaky hardware, so before throwing away you old files, use
gmxcheck to check the new ones, best to do it on another machine.

trr is harder to check though.

> 
> Berk.
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