[gmx-users] two questions on essential dynamics

[paloureiro at biof.ufrj.br]

Hi!

I have a system of "n" molecules in the liquid state. I picked one type of atom 
and used it as an input group (with "n" atoms) in ED analysis. 

1) How do I extract the mean-square displacement along a certain eigenvector?



2) How do I get rid of jumps across the box? I have played with trjconv -pbc 
(whole/nojump/inbox) with no success...


Regards.

Pedro.