Action: MASS

Module colvar
Description Usage
Get the mass of one or multiple atoms used in 0 tutorialsused in 1 eggs
output value type
the MASS of the atom scalar/vector

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
ATOM atoms the atom number
ATOMS atoms the atom numbers that you would like to store the masses and charges of

Further details and examples

Get the mass of one or multiple atoms

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

Click on the labels of the actions for more information on what each action computes
tested on2.11
m: MASSGet the mass of one or multiple atoms More details ATOMthe atom number=1
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=m FILEthe name of the file on which to output these quantities=colvar

If you want to output the masses 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
m: MASSGet the mass 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=m FILEthe name of the file on which to output these quantities=colvar

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

Syntax

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

Keyword Type Default Description
ATOM input none the atom number
ATOMS input none the atom numbers that you would like to store the masses and charges of
NUMERICAL_DERIVATIVES optional false calculate the derivatives for these quantities numerically
NOPBC optional false ignore the periodic boundary conditions when calculating distances