set atom displacement

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1

Hi all,

I have a question concerning the set of atom displacement.

Suppose I freeze the displacement of atoms on the boundary and run a
dynamic simulation; then I want to move the boundary atoms with the same
displacement and resume the simulation.

Using 'set x y z' can assign atom coordinates for a specific range of
atoms. In my case, the atom displacements are the same but atom
coordinates are different. Is that any convenient way to do this? For
example, can I define the atom coordinates as variables, and then set the
values of x,y,z as functions of these variables?

Thank you,
Likun

2

Hi all,

I have a question concerning the set of atom displacement.

Suppose I freeze the displacement of atoms on the boundary and run a
dynamic simulation; then I want to move the boundary atoms with the same
displacement and resume the simulation.

Using 'set x y z' can assign atom coordinates for a specific range of
atoms. In my case, the atom displacements are the same but atom
coordinates are different. Is that any convenient way to do this? For

how about 'displace_atoms'?
too obvious?
http://lammps.sandia.gov/doc/displace_atoms.html

or if you want to do the change dynamically during the MD (usually
preferable), use fix move instead.

axel.