Hi,
I don't know what your intended use case is, but there are various
approaches to get a single PDB frame from a trajectory (e.g. trjconv -dump)
and to combine that with B-factors (e.g. editconf -bf), but frankly the
latter stage is probably easier with your own script, e.g. building on
Thank you Mark for this fascinating tng format. I think I could not modify it
using C/C++ at this moment.
For your "easier approach", do you mean I can convert xtc to pdb frame with
b-factor assigned, if I provide the b-factor file? How to do this?
-- Original
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
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
