Dear All,
I have produced a data file and input file to construct C14 on gold. I have defined:
atom_style molecular
boundary p p f
pair_style lj/cut 2.5
pair_modify shift yes
bond_style harmonic
angle_style cosine/squared
dihedral_style multi/harmonicmass,
and pair_coeff, bond_coeff, angle_coeff, dihedral_coeff ,group, and fix commands as below:
fix 1 monolayer nvt temp 6.4 6.4 2.0,
fix 2 monolayer temp/rescale 100 6.4 6.4 0.1 1.0
and the temperature is fixed at 300K.
However the results show that the monolayers stand upright(tilt angle~0) while in other papers it is mentioned that the tilt angle of SAMs in equilibrium stage is in the range of ~25-30deg. I am wondering if I missed something in my input files. If you have any suggestion please let me know.
Thanks and regards,
Leyla
Dear All,
I have produced a data file and input file to construct C14 on gold. I have
defined:
atom_style molecular
boundary p p f
pair_style lj/cut 2.5
pair_modify shift yes
bond_style harmonic
angle_style cosine/squared
dihedral_style multi/harmonicmass,
and pair_coeff, bond_coeff, angle_coeff, dihedral_coeff ,group, and fix
commands as below:
fix 1 monolayer nvt temp 6.4 6.4 2.0,
fix 2 monolayer temp/rescale 100 6.4 6.4 0.1 1.0
and the temperature is fixed at 300K.
However the results show that the monolayers stand upright(tilt angle~0)
while in other papers it is mentioned that the tilt angle of SAMs in
equilibrium stage is in the range of ~25-30deg. I am wondering if I missed
something in my input files. If you have any suggestion please let me know.
this tilt is a result of the non-bonded interactions between
the individual hydrocarbon chains and thus depend on
the parameterization of those. there is a _ton_ of literature
and parameters in the published literature that you can
try out. just having the right topology is far from sufficient.
cheers,
axel.