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NPT calculation
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Topic: NPT calculation (Read 4043 times)
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NW
Heavy QuantumATK user
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NPT calculation
«
on:
November 18, 2019, 13:15 »
Dear ATK experts,
Is it possible to consider NPT calculation in MD for slab configuration?
Because I need to decrease the pressure in my system up to 10**(-10)mbar but I have a slab system.
Thanks for your help.
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mlee
QuantumATK Guru
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Re: NPT calculation
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Reply #1 on:
December 13, 2019, 14:37 »
There are NPT Martyna Tobias Klein and NPT Berendsen with pressure tensor of 3 directions.
See
https://docs.quantumatk.com/manual/Types/NPTMartynaTobiasKlein/NPTMartynaTobiasKlein.html
or
https://docs.quantumatk.com/manual/Types/NPTBerendsen/NPTBerendsen.html
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