[gmx-users] How to use "gmx editconf -bf" to assign b-factor values to a PDB containing multiple frames?
mark.j.abraham at gmail.com
Fri Feb 2 16:31:59 CET 2018
Unfortunately there's no infrastructure for that, so you should either
consider something like MDAnalysis, or resort to trjconv -dump to get
single frames to give to editconf.
On Fri, Feb 2, 2018 at 2:02 PM ZHANG Cheng <272699575 at qq.com> wrote:
> Dear Gromacs,
> I am using:
> gmx editconf -f protein.pdb -bf bf.dat -o bf.pdb
> to assign b-factor values to "protein.pdb", which contains multiple pdb
> frames. However, the output "bf.pdb" only includes the first frame.
> Can I ask is there a way to assign b-factor values to all the frames of
> one pdb file?
> Yours sincerely
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