Document AM-97-649
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TRAJECTORIES
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(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
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FORMAT1:
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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
(...)
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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)
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