[gmx-users] gmx traj output
jalemkul at vt.edu
Wed Apr 25 03:10:08 CEST 2018
On 4/23/18 11:08 PM, Mohsen Ramezanpour wrote:
> Hi Gromacs users,
> I am using gmx traj to get the box size (X, Y, Z).
> I use the following command:
> echo 0 | gmx traj -f trajectory.xtc -s md.tpr -ob box.xvg -xvg none
> The output has 77 columns.
> 1st is the time step,
> 2nd, 3rd, and 4th seem to be the X, Y, and Z size of the box.
> I was wondering what are the 5th, 6th, and 7th columns giving, exactly?
The output is the half-matrix of the box tensor. The first three
elements are the diagonal, the remaining three are the off-diagonal
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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