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Jordi Pina

Use the generated initial configuration in a larger simulation box

Dear all,

I have generated successfully an initial configuration of PE in a 50x50x50 A^3 box.

However, once in LAMMPS, I am interested in studying the interaction of this polymer with a wall. In order to do so, I modify the data file:

0 50 xlo xhi
0 50 ylo yhi
-10 50 zlo zhi <------ 

The problem I face is that since Polymer Modeler considers periodic boundaries, when I modify the zlo value I obtain long bonds.

How could I solve this issue? Somebody has generated an initial configuration and used it in a larger simulation box?

I will appreciate your help.

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