[gmx-users] Average crystallographic angles for a triclinic box

Lakshman Ji Verma lakshmanjivrm at gmail.com
Mon Nov 19 23:43:02 CET 2018

Hi all,

I am trying to validate a force field (ff) for a crystal structure. I have
done isotropic NPT simulations without restrains.
I want to calculate the box length and angle (alpha, beta, gamma) to check
the validity of the ff. I found one similar thread but it doesn't answer
my question.

In this thread, "editconf" has been suggested to calculate box parameters
but it will only give the box parameters for a particular snapshot.
However, I want the average over whole trajectories.
I figured, we can get the average box lengths using "g_energy" but I could
find any option to calculate the averages of box angles.

I would appreciate if anyone can guide me how to calculate the average box


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