Shortcut: UWALLS

Module multicolvar
Description Usage
Add lower walls to a vector of quantities used in 0 tutorialsused in 1 eggs

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

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

Further details and examples

Add lower walls to a vector of quantities

Depracated action: use UPPER_WALLS

Syntax

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