This is part of the generic module

Set the masses and charges from an input PDB file.

Examples

Glossary of keywords and components

Description of components

By default this Action calculates the following quantities. These quantities can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the quantity required from the list below.

Quantity	Description
mass	the masses of the atoms in the system
charges	the masses of the atoms in the system

Compulsory keywords

PDBFILE

a pdb file that contains the masses and charges of the atoms in the beta and occupancy columns

Options

FILE

input file that contains the masses and charges that should be used