[gmx-users] gmx traj output

[Mohsen Ramezanpour]

Thanks, Justin.

Cheers,
Mohsen

On Tue, Apr 24, 2018 at 7:09 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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 elements.
>
> -Justin
>
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