Samrat Pal wrote:
Dear All,
I have pulled a protein by keeping n-terminus fixed and
pulling the c-terminus. I tried to extract the force.xvg profile from
the .trr file by the following command -
If you've applied the pull code, is there some reason that the pullf.xvg file
does not contain the information you're looking for?
g_traj -f traj.trr -s pull.tpr -of force.xvg
But in the force.xvg profile I am getting both positive and negative
values of force. What does it mean? Please suggest.
Simple Newtonian physics. g_traj is extracting instantaneous forces on the
constituent atoms, as stored in the .trr file, so all effects are considered -
pull force, intermolecular collisions, etc.
-Justin
Samrat
--
========================================
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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