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1

Dear Everyone,

I have a simple question on the definitions of : 1-2, 1-3, 1-4 neighbors. What are they?

And what is the meaning of “special neighbors?”

Thank you very much for your help,

Lili Zhang

2

Dear Everyone,

I have a simple question on the definitions of : 1-2, 1-3, 1-4 neighbors.
What are they?

in some force fields they are referred to as "excluded neighbors" or
"exclusions"
they refer to non-bonded interactions that are to be excluded or
scaled due to them being part of a bond, angle or dihedral
interaction.

And what is the meaning of "special neighbors?"

all of them.

axel.

3

Dear Dr. Kohlmeyer,

Thanks for your explanation.
Just to make sure I understand clearly: the “special neighbors” is equal to the sum of the numbers of 1-2, 1-3, 1-4 neighbors?

What is the meaning of max # ?

For example, max # of 1-2 neighbors
max # of 1-3 neighbors
max # of 1-4 neighbors
max # of special neighbors

Thanks again for your time,

Lili Zhang

4

No, it is not the sum.

Max means the max count for one atom.

For details read special.cpp

Axel.