Respected Users,
I am trying to minimize the system by applying minimization command but I have two regions in my script with carbon and metal. How to apply command just to group of metallic atoms? Here is my script attached.
Thanks for cooperation
in.waq (1.16 KB)
Respected Users,
I am trying to minimize the system by applying minimization command but I have two regions in my script with carbon and metal. How to apply command just to group of metallic atoms? Here is my script attached.
you can simply erase the forces on the atoms you want to immobilize with fix setforce 0.0 0.0 0.0. no forces → no movement.
axel.
this input file does not perform a minimization but an MD run.
also, you are applying two time integration fixes (fix nve and fix move) to some atoms.
that is very wrong and LAMMPS warns you about it.
unless you know what you are doing, you need to take warnings very seriously.
the simplest way to immobilize atoms during an MD is to not include them in the group that is subject to time integration.
axel.