Skip to content

Action: CHARGE

Module colvar
Description Usage
Get the charges of one or multiple atoms used in 0 tutorialsused in 0 eggs
output value type
the CHARGE of the atom/s scalar/vector

Details and examples

Get the charges of one or multiple atoms

The following example shows how you can print the charge of atom one:

Click on the labels of the actions for more information on what each action computes
tested on2.11
q: CHARGEGet the charges of one or multiple atoms More details ATOMSthe atom numbers that you would like to store the masses and charges of=1
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=q FILEthe name of the file on which to output these quantities=colvar

If you want to output the charges of multiple atoms you would use an input similar to the one below:

Click on the labels of the actions for more information on what each action computes
tested on2.11
q: CHARGEGet the charges of one or multiple atoms More details ATOMSthe atom numbers that you would like to store the masses and charges of=1-10
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=q FILEthe name of the file on which to output these quantities=colvar

This input outputs a 10 dimensional vector that contains the charges of the first 10 atoms.

Input

The atoms that serve as the input for this action are specified using one or more of the keywords in the following table.

Keyword Type Description
ATOMS atoms the atom numbers that you would like to store the masses and charges of

Full list of keywords

The following table describes the keywords and options that can be used with this action

Keyword Type Default Description
ATOMS input none the atom numbers that you would like to store the masses and charges of