[MMTK] PDB/XYZ trajectrory to mmtk trajectory

Matti Ropo matti.ropo at tut.fi
Tue Feb 24 17:59:26 UTC 2015


Hi all

Hopefully this is correct place to ask this.  I would like to calculate
dynamical structure factor using nmoldyn for  some DFT MD trajectory
which are in XYZ format, but nmoldyn need it to be in MMTK format. So is
there a way to read xyz or pdb trajectory with mmtk and export it as
MMTK trajectory?

I am completely new to both nmoldyn and mmtk, but I notice that one can
read pdb files with MMTK. Problem is how one can transform those to
trajectories (and more important is it possible at all).


Best regards,
Matti Ropo

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