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

[Justin Lemkul]

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

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

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