NPT pressure target
Posted: Wed Sep 07, 2016 3:51 pm
Hello ABINIT users,
Could I set a target pressure (let's say, 1atm) for NPT simulations in the same way that we can set the temperature?
I'm in doubt in relation to this aspect because I do not know exactly under which constant pressure my NPT molecular dynamics will be performed if I choose ionmov 13 and optcel 1.
Bests
Eudes
Could I set a target pressure (let's say, 1atm) for NPT simulations in the same way that we can set the temperature?
I'm in doubt in relation to this aspect because I do not know exactly under which constant pressure my NPT molecular dynamics will be performed if I choose ionmov 13 and optcel 1.
Bests
Eudes