David van der Spoel
spoel at xray.bmc.uu.se
Tue Feb 5 17:58:29 CET 2002
On Tue, 5 Feb 2002, Jocelyne Vreede wrote:
>I wanted to convert a trajectory in g87 format to xtc or another format with
>trjconv. This is not very difficult, but since I wanted to incorporate it in
>a shell script, I noticed something strange.
>During this conversion trjconv asks for several things (file type, number of
>atoms, time between frames and boxsize), twice.
>Can anyone tell me why?
Yes, because the information is not in the file. We could also make it
command line options, but then it would have to be added for every program
that supports the outdated g98 format (even though Amber still uses it).
Anyway, you can use redirect to fix the problem
trjconv << EOF
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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