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

00000000000000000

which turns into

00000000000000000

00000000000000000

00000000000000000

==================

00000000000000000

00000000000000000

00000000000000000

I 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.