Programas para el Trabajo
Created By: drhrich
Last Modified: 10/06/08
trajectorias DCD
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
==========================================================================
From:
http://www.lrz-muenchen.de/~heller/ego/manual/node93.html
