This is part of the isdb module |
Defines a variable (of the type double) inside the PLUMED code that can be used and modified by other actions.
A SELECTOR can be used for example to activate or modify a bias based on its current value.
NAME | name of the SELECTOR |
VALUE | set (initial) value of the SELECTOR |
A typical example is the simulated-tempering like approach activated by RESCALE. In this example the total potential energy of the system is scaled by a parameter defined on a grid of dimension NBIN in the range from 1 to MAX_RESCALE. The value of the scaling parameter is determined by the current value of the SELECTOR GAMMA. The value of the SELECTOR is updated by a MC protocol inside the RESCALE class. A well-tempered metadynamics potential is used to enhance sampling in the SELECTOR space.
ene: ENERGY SELECTOR NAME=GAMMA VALUE=0 RESCALE ... LABEL=res ARG=ene TEMP=300 SELECTOR=GAMMA MAX_RESCALE=1.2 NBIN=2 W0=1000 BIASFACTOR=100.0 BSTRIDE=2000 BFILE=bias.dat ... PRINT FILE=COLVAR ARG=* STRIDE=100