Fixing a group of atoms

Submitted by Tamoghna on Wed, 04/09/2014 - 20:47

Hi!

Is it possible to fix the position of a few atoms, i.e. the atoms should not move even when the other atoms hit them. so, in a sense the atoms behave as walls but are not continuous?

Regards,
Tamoghna

aaigner's picture

aaigner | Thu, 04/10/2014 - 13:36

Hi Tamoghna!

You can group the atoms, for instance with,
group freeAtoms type 1
group fixedAtoms type 2
and only integrate the free atoms
fix nve freeAtoms nve/sphere

kr,
Andi