question on simulation of non periodic condition

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1

I’d like to perform MD simulation assuming non periodic system.

Even though it is 3D non PBC, should I write down xlo, xhi, ylo, yhi, zlo, zhi in data file?
If so, what should I write for them? Will it be all right if they cover the range of whole atoms?

What should I do for boundary command in input file?
Will “boundary s s s” be fine for it?

Best regards,

Luke

2

The read_data doc page tells you how to set xlo, xhi, etc.
They must cover the atom extent.

s or f is what you want for each boundary

Steve