[MMTK] MMTK nc trajectory file and simulation box

Matti Ropo matti.ropo at tut.fi
Fri Mar 6 14:41:08 UTC 2015


Hi all

I have managed to make converted from XYZ file to MMTK nc thanks to
Konrad's suggestion, but I have a question about simulation box and how
it is saved inside the nc file.

I have ParallelepipedicPeriodicUniverse boundary conditions and when I
use ncdump I get
"3.0639, 1.53195, 0, 0, 2.653415, 0, 0, 0, 2.261158," (repeated 10 times
as there is 10 frames)

Is the first 3 numbers the component of the first lattice vector and
second 3 numbers component of second lattice vector and last 3 component
of last lattice vector?

As I my lattice vectors should be
A = [3.0639,0,0]
B = [1.53195,2.653415,0]
C = [0,0,2.261158]

I am just wondering has something gone wrong with my conversion...

Best regards,
Matti Ropo

-- 
---------------------------------------------------------
         Department of Physics
   Tampere University of Technology, Finland 
               and
Centre of Excellence in Computational Nanoscience
       Aalto University, Finland
---------------------------------------------------------




More information about the mmtk mailing list