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. |
Expand a simulation to sample multiple temperatures simultaneously.
The internal energy \(U\) of of the system should be used as ARG.
\[ \Delta u_{\beta'}=(\beta'-\beta) U\, , \]
where \(\beta'\) are the temperatures to be sampled and \(\beta\) is the temperature at which the simulation is conducted. In case of fixed volume, the internal energy is simply the potential energy given by the ENERGY colvar \(U=E\), and you will run a multicanonical simulation. If instead the simulation is at fixed pressure \(p\), the contribution of the volume must be added \(U=E+pV\) (see example below).
By defauly the needed steps in temperatures are automatically guessed from few initial unbiased MD steps, as descibed in [60]. Otherwise you can manually set this number with TEMP_STEPS. In both cases the steps will be geometrically spaced in temperature. Use instead the keyword NO_GEOM_SPACING for a linear spacing in the inverse temperature (beta), that typically increases the focus on lower temperatures. Finally, you can use instead the keyword TEMP_SET_ALL and explicitly provide each temperature.
You can reweight the resulting simulation at any temperature in the chosen range, using e.g. REWEIGHT_TEMP_PRESS. A similar target distribution can be sampled using TD_MULTICANONICAL.
Fixed volume, multicanonical simulation:
ene: ENERGY ecv: ECV_MULTITHERMALARG=enecompulsory keyword the label of the internal energy of the system.TEMP=300compulsory keyword ( default=-1 ) temperature.TEMP_MIN=300the minimum of the temperature rangeTEMP_MAX=800 opes: OPES_EXPANDEDthe maximum of the temperature rangeARG=ecv.enecompulsory keyword the label of the ECVs that define the expansion.PACE=500compulsory keyword how often the bias is updated
which, if your MD code passes the temperature to PLUMED, is equivalent to:
ene: ENERGY ecv: ECV_MULTITHERMALARG=enecompulsory keyword the label of the internal energy of the system.TEMP_MAX=800 opes: OPES_EXPANDEDthe maximum of the temperature rangeARG=ecv.enecompulsory keyword the label of the ECVs that define the expansion.PACE=500compulsory keyword how often the bias is updated
If instead the pressure is fixed and the volume changes, you shuld calculate the internal energy first, \(U=E+pV\)
Notice that \(p=0.06022140857\) corresponds to 1 bar when using the default PLUMED units.
TEMP | ( default=-1 ) temperature. If not specified tries to get it from MD engine |
ARG | the label of the internal energy of the system. If volume is fixed it is calculated by the ENERGY colvar |
NUMERICAL_DERIVATIVES | ( default=off ) calculate the derivatives for these quantities numerically |
NO_GEOM_SPACING | ( default=off ) do not use geometrical spacing in temperature, but instead linear spacing in inverse temperature |
TEMP_MIN | the minimum of the temperature range |
TEMP_MAX | the maximum of the temperature range |
TEMP_STEPS | the number of steps in temperature |
TEMP_SET_ALL | manually set all the temperatures |