CP2K BOMD

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Niharendu Choudhury

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Nov 28, 2021, 12:09:13 AM11/28/21
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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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Official email: nih...@barc.gov.in
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