X-PLOR Trajectory Files (.DCD, .crd)

By default, X-PLOR generates binary (FORTRAN UNFORMATTED) trajectory files. X-PLOR can also convert these files into a more easily portable ASCII format, but both files contain the same information.

Other programs (including Quanta, a molecular visualization and modelling package), can read these X-PLOR binary trajectory files, and, therefore, as described in Section 2.7, the utility program ego2crd is provided to convert EGO format trajectory output files into the `.DCD' format.

The DCD format is structured as follows (FORTRAN UNFORMATTED, with Fortran data type descriptions):

HDR     NSET    ISTRT   NSAVC   5-ZEROS NATOM-NFREAT    DELTA   9-ZEROS

`CORD'  #files  step 1  step    zeroes  (zero)          timestep  (zeroes)
                        interval

C*4     INT     INT     INT     5INT    INT             DOUBLE  9INT

==========================================================================
NTITLE          TITLE

INT (=2)        C*MAXTITL
                (=32)

==========================================================================
NATOM
#atoms
INT
==========================================================================
X(I), I=1,NATOM         (DOUBLE)
Y(I), I=1,NATOM
Z(I), I=1,NATOM
==========================================================================