Hello,
I have a box:
boundary p f p
0.0 50.0 xlo xhi
0.0 150.0 ylo yhi
0.0 50.0 zlo zhi
ylo is wall/lj126 and yhi is wall/reflect.
I would like to use yhi to control the volume/pressure of the system. What is the best method to accomplish this task? Would it be better to change the PBC of ‘y’ to periodic and use (fix npt) fixedpoint 0.0 0.0 0.0 and couple the barostat to ‘y’?
Thanks for the input
Hello,
I have a box:
boundary p f p
0.0 50.0 xlo xhi
0.0 150.0 ylo yhi
0.0 50.0 zlo zhiylo is wall/lj126 and yhi is wall/reflect.
I would like to use yhi to control the volume/pressure of the system. What is the best method to accomplish this task?
Not easy to say. You probably need to write a custom fix that adjusts the box boundary based on the instantaneous pressure component. You might have a look at press/berendsen. Not sure though how periodic vs. Non-periodic needs to be handled. You would need to study the physics of the process a bit and derive how to correctly do the coupling. It may be possible with variables, but don’t recall if this is properly supported by fix wall/reflect.
Would it be better to change the PBC of ‘y’ to periodic and use (fix npt) fixedpoint 0.0 0.0 0.0 and couple the barostat to ‘y’?
It would certainly be less effort.