CENTER

Calculate the center for a group of atoms, with arbitrary weights.

The computed center is stored as a virtual atom that can be accessed in an atom list through the label for the CENTER action that creates it. Notice that the generated virtual atom has charge equal to the sum of the charges and mass equal to the sum of the masses. If used with the MASS flag, then it provides a result identical to COM.

- The atoms involved can be specified using

ATOMS | the list of atoms which are involved the virtual atom's definition |

- Options

MASS | ( default=off ) If set center is mass weighted |

WEIGHTS | Center is computed as a weighted average. |

- Examples

# a point which is on the line connecting atoms 1 and 10, so that its distance # from 10 is twice its distance from 1: c1: CENTER ATOMS=1,1,10 # this is another way of stating the same: c1bis: CENTER ATOMS=1,10 WEIGHTS=2,1 # center of mass among these atoms: c2: CENTER ATOMS=2,3,4,5 MASS d1: DISTANCE ATOMS=c1,c2 PRINT ARG=d1

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