What's the meaning of the "atype" in compute ti command.

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1

Hi all,

When using the compute ti command, it should be written as:
compute ID group ti keyword args…
For keyword “pair style”, the args are
atype v_name1 v_name2

I’m some confused about the meaning of the atype. If I have 4 types of atom 1,2,3,4 in my simulation system and I set the atype as 1, does it mean the compute ti just considers the interaction between atom 1 and atoms 1, 2, 3, 4 to calculate the <du/dlambda>?

Any help would be greatly appreciated!

Thank you!

Alvin

2

I think Aidan can answer this (I agree the doc page for compute ti is not clear).

You should also look at the fix adapt doc page since they are meant to
be used together.

Steve

3

Hi Steve,

Thank you for the suggestion! And I have read the fix adapt command. I think I understand most of the fix adapt and compute ti commands. However, in the doc page of the compute ti, it just tells that “To perform this calculation, you provide one or more atom types as atype” but it doesn’t tell the relationship between the atype and the calculation. So I am not sure how to set the atype value.

Thank you!
Alvin