[gmx-users] two questions on essential dynamics
paloureiro at biof.ufrj.br
paloureiro at biof.ufrj.br
Mon Nov 21 16:48:38 CET 2005
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.
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