[CP2K-user] [CP2K:16311] CP2K BOMD

[Niharendu Choudhury]

I would like to run a bulk BOMD simulation in NPT ensemble, can anyone
provide me with a sample input file? The system has 64 water and one salt
molecule like Ag+ and Cl-. I ran the same in NVT ensemble successfully.



Thanking you in anticipation.

-- 
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Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
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Ph: Off: +91-22-2559 5015
Home  : +91-22-2552 7832
Official email: nihcho at barc.gov.in

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