[CP2K-user] [CP2K:16456] Restart MD simulation

[Krack Matthias (PSI)]

Hi Thorren

You can specify initial atomic velocities using the VELOCITY<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/VELOCITY.html> section like for the atomic coordinates but without the atomic kind labels (first column) which are retrieved from corresponding the COORD<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/COORD.html> section. Mind the units. The velocities are rescaled during the initialization based on the specified target temperature.

HTH

Matthias

Von: cp2k at googlegroups.com <cp2k at googlegroups.com> Im Auftrag von Thorren Kirschbaum
Gesendet: Freitag, 14. Januar 2022 11:44
An: cp2k <cp2k at googlegroups.com>
Betreff: [CP2K:16456] Restart MD simulation

Hello everyone,

I have an MD trajectory from a third party and I want to restart the propagation from a specific frame of that trajectory. Can I do that with cp2k, e.g. by calculating the current velocities of the atoms and providing them to cp2k in the input somewhere?

Thank you in andvance and best
Thorren
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