Dear Lampps users and developpers
I have a crystal box that include 3 group of atom (left,mobile,right) and P P S & NVT.boundary condition.
the left and right groups are boundary and I want to set velocity in Z direction on
these group after I relaxed & equilibrated the simulation box to simulate a simple tensile test.
during system equilibration the box will be shrink or extend and it is necessary
for the boundary group to move and let the box relax (take final size) and the boundary structure does not change over time.
I used the “set force boundary 0 0 0” to freeze them but the simulation result show the rupture of simulation box during shrinking.
1-I want to know is it right that the setforce cause the atoms in boundary don’t move?
2-is there any suggestion to achieve the above goal?
Thanks
Mohammad
Dear Lampps users and developpers
I have a crystal box that include 3 group of atom (left,mobile,right) and P
P S & NVT.boundary condition.
the left and right groups are boundary and I want to set velocity in Z
direction on
these group after I relaxed & equilibrated the simulation box to simulate a
simple tensile test.
during system equilibration the box will be shrink or extend and it is
necessary
for the boundary group to move and let the box relax (take final size) and
the boundary structure does not change over time.
I used the "set force boundary 0 0 0" to freeze them but the simulation
result show the rupture of simulation box during shrinking.
1-I want to know is it right that the setforce cause the atoms in boundary
don't move?
have a look at newton's laws of motion and you should be able give the
answer yourself.
2-is there any suggestion to achieve the above goal?
there are a ton of discussions on this subject in the mailing list. no
point in repeating these over and over again here.
axel.