[gmx-users] Error when reading xtc trajectory
spoel at xray.bmc.uu.se
Tue Aug 16 20:50:55 CEST 2005
On Tue, 2005-08-16 at 19:41 +0200, Christian Burisch wrote:
> Hello again,
> mea maxima culpa, I forgot that I did not save the protons in the xtc
> trajectory (I thought I only got rid of the water)! Building a
> suitable tpr with tpbconv solved the problem.
> I am very sorry, next time I will think before writing... ;-)
Never mind, this is not at all obvious. On the other hand it is hard to
check for all these things (e.g. whether you have the same number of
atoms in tpr and xtc), and even if you could do these checks, you
sometimes want to keep the flexibility to use it programs with non-
matching files (if you think you know what you're doing which is a
common pitfall even for us core developers).
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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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