Regarding S P P boundary condition.

Dear all,

I want to equilibrate a rectangular 40x40x10 A0 system at room temperature and pressure condition.

And after equilibrium, I want to simulate further a process in S P P boundary condition.

How it is possible because NPT don’t work in S P P boundary condition.

With Regards

Jonny Singla

2016-02-20 5:39 GMT+01:00 Jonny Singla <[email protected]>:

Dear all,

I want to equilibrate a rectangular 40x40x10 A0 system at room
temperature and pressure condition.

And after equilibrium, I want to simulate further a process in S P P
boundary condition.

How it is possible because NPT don't work in S P P boundary condition.

Because it doesn't make sense. In an NPT simulation, one tries to enforce a
certain pressure by changing the box size. This means that the boundary of
the box is used to constrain the particles within a certain volume.This is
exactly the opposite of how an 's' boundary works, which changes in order
to accomodate the particle positions at every step.

Kristof

Dear all,

I want to equilibrate a rectangular 40x40x10 A0 system at room temperature
and pressure condition.

And after equilibrium, I want to simulate further a process in S P P
boundary condition.

How it is possible because NPT don't work in S P P boundary condition.

fix npt *does* work in S P P boundaries, for as long as you couple it
only to the periodic dimensions.
but as Kristof already pointed out, there is not much meaning in using
fix npt in this kind of scenario unless you have a confinement in the
non-periodic dimension, in which case, usually, using shrinkwrap
boundaries don't make sense.

axel.