Thank you for your reply.
On Wed, 4 Aug 2021, 17:40 David A Case, <dacase.chem.rutgers.edu> wrote:
> On Wed, Aug 04, 2021, Umesh Roy wrote:
>
> >Thank you very much for your reply. Yes, the box size may change during
> >simulation. Maybe I should have placed my query in a better way. More
> >precisely, I would like to know how the box dimension (Box X, Box Y, and
> >Box z) is related to the volume of the truncated octahedron. Since the
> >values of the box dimension are saved at a certain interval (at which we
> >save our trajectories) during MD run in the coordinate file. How can I
> >relate the volume of the truncated octahedron to the box dimension at a
> >particular step?
>
> One presentation of the formula is here:
>
> http://aflowlib.org/prototype-encyclopedia/triclinic_lattice.html
>
> The final line of a (formatted) coordinate file gives
> a,b,c,alpha,beta,gamma.
> For a truncated octahedron, there is a single cell length and an single
> angle, so you could simplify the formula some.
>
> If you are doing constant pressure simulations (so that the unit cell
> volume
> is changing), the volume is printed out along with the energies in the
> mdout
> file.
>
> ....dac
>
>
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Received on Wed Aug 04 2021 - 22:00:02 PDT
