Shortcut: UWALLS

Module	multicolvar
Description	Usage
Add lower walls to a vector of quantities

Deprecated

This action has been deprecated and is no longer supported. Use UPPER_WALLS instead.

Details and examples

Add lower walls to a vector of quantities

Depracated action: use UPPER_WALLS

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
CATOMS	atoms	all the angles between the bonds that radiate out from these central atom are computed
GROUP	atoms	a list of angls between pairs of bonds connecting one of the atoms specified using the CATOM command and two of the atoms specified here are computed

Output components

This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the value required from the list below.

Name	Type	Description
bias	scalar	the instantaneous value of the bias potential
force2	scalar	the instantaneous value of the squared force due to this bias potential

Full list of keywords

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

Keyword	Type	Default	Description
CATOMS	input	none	all the angles between the bonds that radiate out from these central atom are computed
GROUP	input	none	a list of angls between pairs of bonds connecting one of the atoms specified using the CATOM command and two of the atoms specified here are computed
DATA	compulsory	none	the values you want to restrain
AT	compulsory	none	the radius of the sphere
KAPPA	compulsory	none	the force constant for the wall
OFFSET	compulsory	0.0	the offset for the start of the wall
EXP	compulsory	2.0	the powers for the walls
EPS	compulsory	1.0	the values for s_i in the expression for a wall
SWITCH	compulsory	none	the switching function specifies that only those bonds that have a length that is less than a certain threshold are considered