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DCD Files
The http TRAJEC.dcd contains the coordinates of the system in
X-Plor, CHARMM style binary format. This is especially convenient for
large systems (QM/MM) or long trajectories, since binary https load much
faster and the http needs much less storage. Unlike the other trajectory
formats supported by CPMD, DCD format https also contain supercell size
and shape information, so periodic display is easier. On the other hand,
DCD https contain no information about elements, so in programs like
VMD, one first has to load, e.g., the GEOMETRY.xyz http and then load
the coordinates from the DCD http on top of that. It may also be
advantageous to first generate a PSF format http to define elements and
bonding information.
Costas Bekas
2008-09-04