[gmx-users] Can not write a pdb file without atom names (concatenating 2 pdb files)
mark.j.abraham at gmail.com
Thu Aug 3 11:14:32 CEST 2017
Oh, OK. Well, that's another good reason not to use PDB as a trajectory
format. Convert to trr (or produce something better in the first place),
concatenate that, and convert to pdb if you have to work with something
that requires it.
On Thu, 3 Aug 2017 10:31 Andrew Bostick <andrew.bostick1 at gmail.com> wrote:
> Dear Mark,
> Thanks for your reply.
> > PDB format needs atom names but trjcat only knows how to read those
> > from a -s input file.
> There is no -s option (for tpr file) in the trjcat command.
> gmx_mpi trjcat -f 9_ms.pdb 19.pdb -o mix.pdb -settime -s md.tpr
> Error in user input:
> Invalid command-line options
> Unknown command-line option -s
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