Hello all,
I am pulling out a plane of atoms from a bulk of another atoms
atoms type 1 : 00000
atoms type 2: =====
00000000000000000
00000000000000000
00000000000000000
================= ------> applying displacement
00000000000000000
00000000000000000
00000000000000000
which turns into
00000000000000000
00000000000000000
00000000000000000
Hello all,
I am pulling out a plane of atoms from a bulk of another atoms
atoms type 1 : 00000
atoms type 2: =====00000000000000000
00000000000000000
00000000000000000
================= ------> applying displacement
00000000000000000
00000000000000000
00000000000000000which turns into
00000000000000000
00000000000000000
00000000000000000
==================
00000000000000000
00000000000000000
00000000000000000I want to read the pull out force component required to have this
displacement in the direction that the displacement is applying
(during the process) .Does
"compute 1 atomstypes2 reduce/region atomtypes2 sum c_force"
give me the requierd force?
what do you need the force for? computing a PMF? why not just use fix
smd to do the pulling *and* collect the force plus PMF in one go?
i need to get required force for pulling out the atoms type 2, to plot
force-displacement figure....
i need to get required force for pulling out the atoms type 2, to plot
force-displacement figure....
the best way to make sure you get the answer you want, is to construct
a simple test system, where you can compute the result by hand and
compare it to what LAMMPS outputs. whether compute reduce or fix smd
is the more convenient/accurate choice can be easily found out this
way. i think that compute reduce/region is overkill and possibly
incorrect, depending on how you defined the region. again, a test will
tell.
axel.