Atoms of same type but different charge.

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1

Good afternoon,

I have several sets of atoms in a simulation that happen to have the same pair coefficients (Lennard-Jones coefficients) but different charges. I wonder if I can assign them the same atom style and specify the charges in the data file. In other words, is it possible to have anything like this without causing any conflict?

Atoms # full

1 1 1 0.120 86.403 67.449 59.509 # C

2 1 1 -0.180 85.561 67.050 58.915 # C

Thanks in advance for your attention.

Felipe Perez

1 Like
2

Good afternoon,

I have several sets of atoms in a simulation that happen to have the same
pair coefficients (Lennard-Jones coefficients) but different charges. I
wonder if I can assign them the same atom style and specify the charges in
the data file. In other words, is it possible to have anything like this
without causing any conflict?

​yes.

axel.​