Hi,
I want to create an output file containing data in the format shown below.
D, typ1, x1,y1,z1, typ2, x2,y2,z2
, where
D is the distance between atom 1 and atom 2 having coordinates (x1,y1,z1) and (x2,y2,z2) respectively. I only want output if atom 1 and 2 are different types, typ1 != typ2.
My attempt, using the following lines of script, generated only errors ("Could not dump custom compute ID" ).
compute 1 all pair/local dist
dump ani all 10 c_dist .....
I was thinking I might have to write my own code for this, but I wanted to see if I could use "compute" and "dump" commands to do this in LAMMPS first. Can someone suggest the proper syntax?
Thanks very much!
Nicholas Jabari Lee