Action: MOVINGRESTRAINT

Module bias
Description Usage
Add a time-dependent, harmonic restraint on one or more variables. used in 1 tutorialsused in 11 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
work scalar the total work performed changing this restraint
force2 scalar the instantaneous value of the squared force due to this bias potential
_cntr scalar one or multiple instances of this quantity can be referenced elsewhere in the input file
_work scalar one or multiple instances of this quantity can be referenced elsewhere in the input file
_kappa scalar one or multiple instances of this quantity can be referenced elsewhere in the input file

Input

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

Keyword Type Description
ARG scalar the labels of the scalars on which the bias will act

Further details and examples

Text from manual goes here

Syntax

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

Keyword Type Default Description
ARG input none the labels of the scalars on which the bias will act
VERSE compulsory B Tells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B)
STEP compulsory none This keyword appears multiple times as STEPx with x=0,1,2,
AT compulsory none ATx is equal to the position of the restraint at time STEPx
KAPPA compulsory none KAPPAx is equal to the value of the force constants at time STEPx
NUMERICAL_DERIVATIVES optional false calculate the derivatives for these quantities numerically