Steven Neumann wrote:
Dear Gmx Users,
I am trying to convert my trajectory using trjconv. My system is made
of 10 ligands and protein. Protein is jumping
divided into parts. The same is with my ligands. I am confused about the
point 2 and 3:
2. Extract the first frame from the trajectory as reference for removing
jumps if you want to remove jumps.
Which option of trjconv is responsible for extraction of my 1st frame?
trjconv -dump 0
3. Remove jumps if you want to have them removed using the first frame
trjconv -f traj.xtc -s *.tpr -pbc nojump (how to use 1st frame here
extracted from previous point?)
Recreate the .tpr file using the coordinate file produced in (2).
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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