Hi all
If I use setforce or move linear command to make a surface fix in its position then, is it possible to calculate the interaction of other molecules toward this surface?
Thank You
Jeams Anderson
University of Houston
Hi all
If I use setforce or move linear command to make a surface fix in its
position then, is it possible to calculate the interaction of other
molecules toward this surface?
to immobilize atoms, it is sufficient to simply not include them in time
integration. using fix move for this makes no sense, as you are asking fix
move to do nothing.
however, regardless of that, whether you have interactions between atoms
computed is completely unrelated from whether those atoms are mobile or
not. the interactions are defined by the force field, i.e.
pair/bond/angle/dihedral/improper/kspace styles and their corresponding
coefficients and settings.
axel.