[gmx-users] How to use "gmx editconf -bf" to assign b-factor values to a PDB containing multiple frames?
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
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users