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

Hi, 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. Mark On Fri, Feb 2, 2018 at 2:02 PM ZHANG Cheng <272699...@qq.com> wrote: > Dear Gromacs, > I am using: > > > gmx

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

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

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

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