Document AM-97-649
------------ TRAJECTORIES ------------ (Note: All trajectory files can be obtained by ftp. These are large files) Unfortunately this ftp site is no longer functional - please contact the author. Trajectory files for different systems are given in two different formats: * a short file: (name: *.trj) -containing only every 10th step of the run. -element symbol, positions and velocities are given. ==> FORMAT1 * a long file: (name: *.trj2.Z; compressed) -containing every step of the run. -only positions are written. ==> FORMAT2 -------------------------------------------------------------------- FORMAT1: ---- time [fs] element coordinates [A] velocities [A/fs] (...) (56 atoms) (...) ---- time [fs] element coordinates [A] velocities [A/fs] (...) (56 atoms) (...) ---- next timestep (...) example: 1.209442 Mg 4.999755 5.081563 5.053316 .012754 -.004091 -.000569 Mg 3.032776 7.125328 1.072221 .001313 -.004135 -.005557 (... 14 more Mg...) O .989472 7.145747 .962414 -.000197 -.005644 .002822 O 7.099973 4.971175 5.020525 .007526 -.005010 -.005622 (... 30 more O...) Si .053248 -.032388 -.056724 -.006235 .001006 -.002472 Si 6.051909 1.918879 6.064895 -.008029 .010982 -.001663 (... 6 more Si...) 2.418884 Mg 5.016122 5.076274 5.052615 .014286 -.004638 -.000591 Mg 3.034289 7.120387 1.065221 .001203 -.004047 -.006016 (...) -------------------------------------------------------------------- FORMAT2: ---- stepnummer coordinates [A] (...) (56 atoms) (...) ---- stepnummer coordinates [A] (...) (56 atoms) (...) ---- next timestep (...) example: 0 4.999755 5.081563 5.053316 3.032776 7.125328 1.072221 (... 54 more atoms ...) (... next step) --------------------------------------------------------------------