> I now want to plot how the values of the box dimensions (i.e. x, y &
> z) change with time as the volume of the periodic box changes. Is
> this possible? Perhaps there is a ptraj command that extracts such
> information?
You may be able to get the box via something like
% awk 'NF == 6 {print $1,$2,$3}' mdcrd > boxcrd
assuming box info is 3 lengths followed by 3 angles and the modulus of your
atom count does not leave a line with 6 numbers on it before the box.
% tail mdcrd
to see what you have.
Bill
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Received on Fri Dec 05 2008 - 11:09:43 PST
