How to reference the atomic coordinate by using the atom ID

LAMMPS LAMMPS Mailing List Mirror
1

Dear All,
I want to calculate the interatomic distance by using equal-style as follow:
variable Rdist equal sqrt(…)
So, how to reference the atomic coordinates (x,y,z) by using the atom ID
NOTE: I use reax/c style, so I cannot use “compute bond/local command”.

Best regards.
Youzhao Lan
China

2

Dear All,
I want to calculate the interatomic distance by using equal-style as follow:
variable Rdist equal sqrt(.....)
So, how to reference the atomic coordinates (x,y,z) by using the atom ID
NOTE: I use reax/c style, so I cannot use "compute bond/local command".

what do you need that for? it would be easy to do in post-processing...

axel.

3

Dear All,
I want to calculate the interatomic distance by using equal-style as follow:
variable Rdist equal sqrt(.....)
So, how to reference the atomic coordinates (x,y,z) by using the atom ID
NOTE: I use reax/c style, so I cannot use "compute bond/local command".

what do you need that for? it would be easy to do in post-processing...

other than that, please have a look at the documentation:

http://lammps.sandia.gov/doc/variable.html

hint: search for "Atom value"

axel.