pdie¶
Note
Some versions of this command have been ported to the new APBS syntax (see YAML- and JSON-format input files):
- Finite difference Poisson-Boltzmann calculations: see
FiniteDifference.solute_dielectric()
for more information.
Todo
port for other calculation types
Specify the dielectric constant of the solute molecule. The syntax is:
pdie {diel}
where diel
is the floating point value of the unitless biomolecular dielectric constant.
This is usually a value between 2 to 20, where lower values consider only electronic polarization and higher values consider additional polarization due to intramolecular motion.
The dielectric value must be \(\ge 1\).