[CPMD-list] how to choose a different set of initial velocities?

[Ata Roudgar]

On Wednesday 28 March 2007 11:18:23 Bin Pan wrote:
> Hi all,
>
> I want to assign a different set of initial velocities according to
> Boltzmann distribution when starting a MD simulation
> in CPMD at a given temperature. Is there a knob present in the
> current code that I can tune to achieve this?
>
> Please let me know and thanks a lot in advance!
>
> Best regards,
> Bin.

Hi Bin,

I have added a new keyword in ATOM section.  This keyword comes with a integer 
number. This integer number specify how many times you want a set of random 
velocity is generated before is being used. If you are interested I can send 
you the subroutines which are affected by this keyword. 

Best
Ata



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