ECV_LINEAR
This is part of the opes module
It is only available if you configure PLUMED with ./configure –enable-modules=opes . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list.

Linear expansion, according to a parameter lambda.

This can be used e.g. for thermodynamic integration, or for multibaric simulations, in which case lambda=pressure. It can also be used for multithermal simulations, but for simplicity it is more convenient to use ECV_MULTITHERMAL.

The difference in Hamiltonian \(\Delta U\) is expected as ARG.

\[ \Delta u_\lambda=\beta \lambda \Delta U\, . \]

Use the DIMENSIONLESS flag to avoid multiplying for the inverse temperature \(\beta\).

By defauly the needed steps in lambda are automatically guessed from few initial unbiased MD steps, as descibed in [60]. Otherwise one can set this number with LAMBDA_STEPS. In both cases the steps will be uniformly distriuted. Finally, one can use instead the keyword LAMBDA_SET_ALL and explicitly provide each lambda value.

Examples

Typical multibaric simulation:

Click on the labels of the actions for more information on what each action computes
tested on master
vol: VOLUME 
ecv: ECV_LINEAR ...
   
ARG
compulsory keyword the label of the Hamiltonian difference.
=vol
TEMP
compulsory keyword ( default=-1 ) temperature.
=300
LAMBDA
compulsory keyword ( default=0 ) the lambda at which the underlying simulation runs
=0.06022140857*2000 #2 kbar
LAMBDA_MIN
( default=0 ) the minimum of the lambda range
=0.06022140857 #1 bar
LAMBDA_MAX
( default=1 ) the maximum of the lambda range
=0.06022140857*4000 #4 kbar ... opes: OPES_EXPANDED
ARG
compulsory keyword the label of the ECVs that define the expansion.
=ecv.vol
PACE
compulsory keyword how often the bias is updated
=500

Typical thermodynamic integration:

Click on the labels of the actions for more information on what each action computes
tested on master




Notice that by defauly LAMBDA=0, LAMBDA_MIN=0 and LAMBDA_MAX=1, which is the typical case for thermodynamic integration.

Glossary of keywords and components
Description of components

The names of the components in this action can be customized by the user in the actions input file. However, in addition to the components that can be customized the following quantities will always be output

Quantity Description
.#!custom the names of the output components for this action depend on the actions input file see the example inputs below for details
Compulsory keywords
TEMP ( default=-1 ) temperature. If not specified tries to get it from MD engine
ARG the label of the Hamiltonian difference. Delta U
LAMBDA ( default=0 ) the lambda at which the underlying simulation runs
Options
NUMERICAL_DERIVATIVES ( default=off ) calculate the derivatives for these quantities numerically
DIMENSIONLESS ( default=off ) ARG is considered dimensionless rather than an energy, thus is not multiplied by beta
GEOM_SPACING

( default=off ) use geometrical spacing in lambda instead of linear spacing

LAMBDA_MIN ( default=0 ) the minimum of the lambda range
LAMBDA_MAX ( default=1 ) the maximum of the lambda range
LAMBDA_STEPS uniformly place the lambda values, for a total of LAMBDA_STEPS
LAMBDA_SET_ALL manually set all the lamdbas