BOMD

[sumit agrawal]

Dear all 

I want to do BOMD calculation using CP2K. Can anyone suggest me how to start BOMD calculation ? 

I have a desktop of 8GB RAM with an i5 processor. Can I use this desktop for such a type of calculation ? 

[Thomas Kühne]

Dear Sumit, 

please have a look at: https://www.cp2k.org/howto:md and other provided HowTo topics: https://www.cp2k.org/howto

The following exercise page also contains quite a few examples including sample inputs: https://www.cp2k.org/exercises

Moreover, please check the regtest folder within your cp2k distribution for example files of most implemented features. 

Cheers, 

Thomas

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726

[sumit agrawal]

Thank you Thomas !!!

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