QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: NW on November 18, 2019, 13:15

Title: NPT calculation
Post by: NW 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.

Title: Re: NPT calculation
Post by: mlee 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