[gmx-users] How to use "gmx editconf -bf" to assign b-factor values to a PDB containing multiple frames?

Justin Lemkul jalemkul at vt.edu
Fri Feb 2 16:29:48 CET 2018

On 2/2/18 8:01 AM, ZHANG Cheng 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?

Not within GROMACS. You'll have to write your own program or script to 
do this.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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