[lammps-users] Initial atom configuration

Dear all,

I have some question about the initial modeling of amorphous carbon. For example, if I want to build this model with half graphite structure(sp2) and half diamond structure(sp3), is there a way to construct such a amorphous structure?

I have tried this way: calculated the total atoms number from the density, use random seed and get the coordinates in matlab. The problem with this method is that I need long time to minimize the energy, sometimes some atoms are too close to each other.

Also, I have considered that heated up the diamond to 5000k (higher than its melting point) to get amorphous carbon. However, I encounter the volume enlargement if I use NPT and some atoms lost at high temperature.

Would you please give me a hint about this? Thanks a lot.

Best,
Elaine

What force field are you using? The lost atoms are likely due to the high velocity at high temperature. You need a smaller timestep.
Matt

Quoting Elaine NP <[email protected]>: