[gmx-users] constraining protein in the box

jkrieger at mrc-lmb.cam.ac.uk jkrieger at mrc-lmb.cam.ac.uk
Tue Dec 10 19:00:28 CET 2013


This is probably a visualisation problem not a simulation problem. You may
just need to process the simulation with trjconv using -pbc nojump.

> Sir,
>
>     I completed a 400 ns MD simulation. But in some part of the trajectory
> my protein is just out side the box I selected (triclinic). Is there any
> option in gromacs to constrain my protein in box during simulation.
>
>
>
> Thanks in advance ..........
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