Daer all
Consider I have modeled CNT and I want to give the simulation box an deformation then compute the Potential, is the below code suitable for it?
include init.mod
include potential.mod
label loop
variable istep loop 20000
# Compute initial state
fix 3 all box/relax aniso 2
displace_box all z delta 0 0.005 units box
minimize {etol} {ftol} 50 1000
variable tmp equal pe
print “Potential= ${tmp}”
next istep
jump in.elastic loop
I don’t know how fix and displace_box commands work, could any one help me? I’m wating for your comments,
Daer all
Consider I have modeled CNT and I want to give the simulation box an
deformation then compute the Potential, is the below code suitable for it?
sorry, but we don't "bless" lines of code.
just run it and see whether it works.
include init.mod
include potential.mod
label loop
variable istep loop 20000
# Compute initial state
fix 3 all box/relax aniso 2
displace_box all z delta 0 0.005 units box
minimize \{etol\} {ftol} 50 1000
variable tmp equal pe
print "Potential= ${tmp}"
next istep
jump in.elastic loop
I don't know how fix and displace_box commands work, could any one help me?
I'm wating for your comments,
please read the documentation. that is what it is for.
axel.