Dear all,
I'm performing MD calculations at fiexd temperature (Nose') with SIESTA.
I would like to restart my calculation from a MD step that is not the
last (current) one of the simulation.
Hence, i need to recover not only the coordinates and velocities of
the atoms at a given MD step,
but also the Nose' variable coordinate (to be put in the NOSE_RESTART
file).
The atomic coordinates and velocities are in the .MD file, but what
about the coordinate of the Nose' variable?
Is the evolution of the Nose' variable stored somewhere?
Thanks in advance for the help!
All the best,
Zeila
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Dr. Zeila Zanolli
Université Catholique de Louvain (UCL)
Unité Physico-Chimie et de Physique des Matériaux (PCPM)
Place Croix du Sud, 1 (Boltzmann)
B-1348 Louvain-la-Neuve, Belgium
Phone: +32 (0)10 47 3501
Mobile: +32 (0)487 556699
Fax: +32 (0)10 47 3452
e-mail: [EMAIL PROTECTED]
web: http://www.nano2hybrids.net/
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