[lammps-users] first neighbours

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1

Dear lammps-users,

I have a system composed by 2 infinite layers that form an interface.
To every step I need to compute the normal vector for each atom.
Considering the distance vectors between the atom and his first neighbors and mediating the vector products between these vectors we obtain the normal vector.

First of all: is there a routine in lammps that compute the normal vector in this way?
Otherwise is there a routine in lammps that finds the first neighbors? And if yes how to use that in another routine?

thank you very much!

Marco

2

First of all: is there a routine in lammps that compute the normal vector in
this way?

no, you'd have to write a compute to do it, a per-atom compute it sounds like

Otherwise is there a routine in lammps that finds the first neighbors? And
if yes how to use that in another routine?

there are several computes that use the neighbor list to calculate per-atom
quantities - see compute centro/atom for example

Steve