Hello all,
I am new to the world of MD simulations. I want to use LAMMPS to a model carbon nanotube (CNT) in order to study its transport properties. I was wondering, with the input and coordinate files below, if it will successfully model a CNT. The coordinates were generated using VMD’s nanotube builder, it is a (3,3) CNT of one unit cell length. I am also using LAMMPS-22oct2010.
Input file(in.cnt):
#NVT ensemble: CNT
boundary p p p
units metal
atom_style atomic
read_data coordinate.cnt
pair_style tersoff
pair_coeff * * SiC.tersoff C
newton on
neighbor 0.3 bin
fix 1 all nvt 500 500 0.005 drag 2
thermo 20
thermo_style custom step temp ke pe etotal
timestep 0.00055
#change the name of the input file for each run
dump 1 all atom 100 dump.C
run 30000
write_restart conductivity.%.*
Coordinate file(coordinate.cnt):
#LAMMPS Coordinate File (2/21/11) - CNT (3,3)
12 atoms
1 atom types
-50 50 xlo xhi
-50 50 ylo yhi
-0.614012 1.84204 zlo zhi
Masses
1 12.011
Atoms
1 1 2.03114 0 0
2 1 1.55594 1.30559 0
3 1 1.01557 1.75901 1.22802
4 1 -0.352703 2.00028 1.22802
5 1 -1.01557 1.75901 0
6 1 -1.90864 0.694689 0
7 1 -2.03114 -6.53271e-016 1.22802
8 1 -1.55594 -1.30559 1.22802
9 1 -1.01557 -1.75901 0
10 1 0.352703 -2.00028 0
11 1 1.01557 -1.75901 1.22802
12 1 1.90864 -0.694689 1.22802
Thank you to all that reply, it will be much appreciated.
Andrew Moore
