g(r) values

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1

Dear All users

I am performing a npt ensemble on a confined system(xz=pbc),decane and gold(two wall of gold)

at 300 K and 1 bar. My run time is 1ns and time step 1fs. After finishing of my simulation,When I

represented my g® values, the values were converged to 3 and not 1,

Is my simulation wrong?

2

Dear All users

I am performing a npt ensemble on a confined system(xz=pbc),decane and
gold(two wall of gold)

at 300 K and 1 bar. My run time is 1ns and time step 1fs. After finishing
of my simulation,When I

represented my g(r) values, the values were converged to 3 and not 1,

why should it converge to one?

axel.

3

Dear Axel

Thank you for your reply,

Why not?

I think, When I want to represent the g(r) values for a system, In
infinity(too far from particle) g(r) values should converge to one,

Is it related to normalization of g(r) values?

4

Dear Axel

Thank you for your reply,

Why not?

I think, When I want to represent the g(r) values for a system, In
infinity(too far from particle) g(r) values should converge to one,

only in a fully periodic system with a homogeneous particle density.

Is it related to normalization of g(r) values?

most certainly.

5

Dear Axel

Thank you for your reply,

In your opinion, How can I do normalization of g(r) values?