constrained minimization

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1

Dear Lammps Users

Is there a way to minimize lets say two atoms to have the similar x and y coordinates with a tolerance and allowing z coordinate to fully relax.

as an example

B(x1,y1,z1)

A(x,y,z)

x, x1 , y , y1 should me simillar say a tolerance of +/- 0.2 Angstrom and allowing z1 and z to completely relax. I don’t want to completely freeze the x and y coordinates.

Thanks

Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

2

Dear Lammps Users

Is there a way to minimize lets say two atoms to have the similar x and y
coordinates with a tolerance and allowing z coordinate to fully relax.

as an example

B(x1,y1,z1)

A(x,y,z)

x, x1 , y , y1 should me simillar say a tolerance of +/- 0.2 Angstrom and
allowing z1 and z to completely relax. I don't want to completely freeze the
x and y coordinates.

use fix spring and adjust the force constant to get the variance of your liking.

axel.