Trung's reply:
log.txt (47.9 KB)
volume.pdf (50.4 KB)
pressure.pdf (58.7 KB)
nptdilatepartial+neighexclude-trung.in (4.18 KB)
Hi Andrew and Trung,
I also have a system where I want some of the atoms to freeze. I
noticed that Trung suggested the line for fix npt and use fix_modify
to assign the correct temperature for the atoms that are mobile. I am
curious why in the barostat part the "z" keyword is used instead of
the "iso".
fix Fmovestuff mobile npt temp 300.0 300.0 100.0 z 1.0 1.0 100.0 dilate partial
fix_modify Fmovestuff temp tempMobile
I did try the "iso" for my system and the volume continues to expand
and NPT does not work. Any explanation for this?
~Jan-Michael
Hi Andrew and Trung,
I also have a system where I want some of the atoms to freeze. I
noticed that Trung suggested the line for fix npt and use fix_modify
to assign the correct temperature for the atoms that are mobile. I am
curious why in the barostat part the "z" keyword is used instead of
the "iso".
This is system specific, and may not be true for your system. (The
system I was interested in consisted of a rigid slab which spans the
XY plane. I wanted to allow the fluid on either size of the slab to
come to equilibrium with the pressure, so I was only allowing the box
size to change in the Z direction.)
fix Fmovestuff mobile npt temp 300.0 300.0 100.0 z 1.0 1.0 100.0 dilate partial
fix_modify Fmovestuff temp tempMobileI did try the "iso" for my system and the volume continues to expand
and NPT does not work. Any explanation for this?
I suspect it has nothing to do with using "iso" instead of "z". If you
post your lammps input script, I can take a look at it (in a few days.
Sorry, I'm swamped with grant applications at the moment.)
Cheers!
Andrew