Calculate Debye-Huckel interaction energy among GROUPA and GROUPB.
This variable calculates the electrostatic interaction among GROUPA and GROUPB using a Debye-Huckel approximation defined as
\[ \frac{1}{4\pi\epsilon_r\epsilon_0} \sum_{i\in A} \sum_{j \in B} q_i q_j \frac{e^{-\kappa |{\bf r}_{ij}|}}{|{\bf r}_{ij}|} \]
This collective variable can be used to analyze or induce electrostatically driven reactions [do13jctc.] The two atom groups should be disjointed. Notice that the value of the DHENERGY is returned in plumed units (see UNITS).
GROUPA | First list of atoms |
GROUPB | Second list of atoms |
I | ( default=1.0 ) Ionic strength (M) |
TEMP | ( default=300.0 ) Simulation temperature (K) |
EPSILON | ( default=80.0 ) Dielectric constant of solvent |
NUMERICAL_DERIVATIVES | ( default=off ) calculate the derivatives for these quantities numerically |
NOPBC | ( default=off ) ignore the periodic boundary conditions when calculating distances |
SERIAL | ( default=off ) Perform the calculation in serial - for debug purpose |
PAIR | ( default=off ) Pair only 1st element of the 1st group with 1st element in the second, etc |
NLIST | ( default=off ) Use a neighbour list to speed up the calculation |
NL_CUTOFF | The cutoff for the neighbour list |
NL_STRIDE | The frequency with which we are updating the atoms in the neighbour list |
# this is printing the electrostatic interaction between two groups of atoms dh: DHENERGY GROUPA=1-10 GROUPB=11-20 EPSILON=80.0 I=0.1 TEMP=300.0 PRINT ARG=dh(see also PRINT)
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