Ragothaman Yennamalli wrote:
Hi,
While viewing a trajectory I am trying to see how a particular part or
group is behaving, while keeping the rest frozen (I dont want them to
move). For example, in a two domain protein keeping one domain frozen
and seeing the other domain movement or in a protein ligand complex
keeing the protein frozen and seeing the movement of the ligand. I tried
-center in trjconv and selected the group that I need to center. Any
other suggestions?
Use trjconv -fit rot+trans with a custom index group of whatever you'd like to
keep (somewhat) fixed. You cannot fix any group's position with trjconv; you
can only remove periodicity and to least-squares fitting to get a smooth trajectory.
-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
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
