[gmx-users] Can I put b-factor into xtc file?

Mark Abraham mark.j.abraham at gmail.com
Thu Feb 1 22:14:34 CET 2018


No, the format is not extensible.

The TNG format offers better compression than XTC, and in principle can be
extended for this kind of purpose, but you'd have to write some C/C++ to
get that organized. An easier approach is to keep your B factors in some
file that you keep in sync with the XTC yourself, somehow. Then build a pdb
frame when you need it.


On Thu, Feb 1, 2018 at 9:45 PM ZHANG Cheng <272699575 at qq.com> wrote:

> Dear Gromacs,
> I have residue-based b-factor values for a protein. In the past, they were
> assigned to the b-factor columns of pdb files. It would take a lot of space
> if I extract all the pdb files. As the pdb files come from the xtc file, I
> wonder, if I can modify the xtc file directly?
> Thank you.
> Yours sincerely
> Cheng
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