Dear all,

Is there any easy way of calculating the minimal distance between one

atom and another group of atoms without too much calculation cost? I

checked manual, it doesn't help much on this question. Thank you very

much.

Best,

Justin

Dear all,

Is there any easy way of calculating the minimal distance between one

atom and another group of atoms without too much calculation cost? I

checked manual, it doesn't help much on this question. Thank you very

much.

Best,

Justin

You could define an atom-style variable that calculates

the distance between a specific atom and all other atoms.

Then use compute reduce

to take the min() of this atom-style variable on the group

of atoms you want.

Steve