[CP2K-user] [CP2K:14109] Re: How to set the initial molecular velocity?

Krack Matthias (PSI) matthi... at psi.ch
Fri Oct 23 13:00:33 UTC 2020


One could possibly also “abuse” the &CASCADE section<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/CASCADE.html> for that purpose which allows the transfer of certain amount of kinetic energy to a list of atoms.



From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Marcella Iannuzzi
Sent: Freitag, 23. Oktober 2020 14:47
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:14109] Re: How to set the initial molecular velocity?

Dear Tlyer,

One way to achieve this is to prepare the system with some MD run at a desired temperature.
Then you restart the MD from the generated .restart file, where you have ad hoc modified the velocities of the atoms that you want to accelerate.
Obviously in the EXT_RESTART section the restarting of velocities has to be activated.

Kind regards

On Sunday, October 18, 2020 at 2:17:09 PM UTC+2 ts... at gmail.com<mailto:ts... at gmail.com> wrote:
Dear users:

Recently,i read a paper refers to a  molecule with a setted velocity  colliding with a air-water interface.  So i am confused  with the velocity setting . If i want give a velocity for my one molecule ,which session should i place the keyword in ? And what else important settings i should focus .

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