On 4/23/12 11:01 AM, Lara Bunte wrote:
Hi
What do you mean with
Specify a .pdb file as the output of your original command.
I wrote in
trjconv -s -f output.xtc -o output.pdb
in the last part output.pdb. What should I specify more?
When I was referring to your "original command," I meant this one:
trjconv -n index.ndx -f my_molecule.pdb -o output
At this point, trjconv expects that you want an .xtc (trajectory) file, since
you did not explicitly specify an extension. An .xtc file contains no
information regarding atom names, so converting it back to a .pdb file requires
a .tpr file, as the error you got (below) indicates. If you want to make your
life simple, be more specific in what you tell trjconv. Want a .pdb file? Tell
it so:
trjconv -n index.ndx -f my_molecule.pdb -o output.pdb
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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