[gmx-users] Trj conversion: ABCXYZ to AXBYCZ

nahren manuel meetnahren at yahoo.com
Mon May 10 11:42:45 CEST 2010


Dear Gromacs Users,

I simulated
two homologous  (proteins) , and noticed after the simulation that in
one trajectory, the protein is stored as ABCXYZ and in another it is
as AXBYCZ. (where A, Z are chain information, ABC is a trimer and XYZ
is another trimer, so the system is a trimer-trimer complex)

I should not have any issues for most
of my trajectory analysis. But when I wanted to get a correlation
plots of the CA-CA from the covariance matrix, the plots cannot be
compared, as the information in the trajectory is different.

So is there a way that I can convert my
trajectory from ABCXYZ to AXBYCZ. 

Thank you,

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