Module: vatom

Description Usage
Description of module used in 15 tutorialsused in 139 eggs

Actions

The following actions are part of this module

Name Description
ARGS2VATOM Create a virtual atom from the input scalars
CENTER Calculate the center for a group of atoms, with arbitrary weights.
COM Calculate the center of mass for a group of atoms.
FIXEDATOM Add a virtual atom in a fixed position.
GHOST Calculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms.