[Openmd-users] Doubt in creating spherical gold nanoparticle

[Zeeshan Ahmed]

Dear openmd users,
I have created a spherical gold nanoparticle of radius 3 nm using Openmd
software (code attached). In the code I am confused on  the reason why I
have to give the force field to create a nanoparticle. Can't I simply give
the lattice constant to create a nanoparticle, as I will be giving the LJ
pair potential value of gold-gold atoms in my script later on. What if I
want to give the LJ potential for gold atoms interaction within the
nanoparticle. In that case I should have to give LJ forcefield in the code
instead of "Suttonchen.frc". JUst for the sake of creating a nanoparticle ,
can I give this forcefield and then later use the LJ forcefield in the
simulation? May be due to this I am getting some weird values while I put
that nanoparticle in the base fluid to find thermal properties.

I will be grateful for any kind of help.

#code

<OpenMD>
  <MetaData>
molecule{
name = "Au";

atom[0]{
type = "Au";
position(0.0, 0.0, 0.0);
     }
}

component{
type = "Au";
nMol = 1;
}


*forceField = "SC";forceFieldFileName = "SuttonChen.QSC.frc";*
  </MetaData>
</OpenMD>

# Lattice constant value of gold

nanoparticleBuilder --latticeConstant=4.08 --radius=15 gold.omd -o NP15.o
Thanks and Regards
Zeeshan Ahmed
PhD Student (Mechanical)
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