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

[Mark Abraham]

Hi,

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.

Mark

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
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>