[gmx-developers] tpbconv

[Berk Hess]

> > 
> > 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.

Berk.