These examples demonstrate the use of the ELECTRODE package for constant potential molecular dynamics.
planar/
data.au-vac -- gold electrodes with vacuum
in.planar* -- comparison of gold electrodes with vacuum to theoretical capacitance of planar capacitor
-- 5x, further labeled by long-range solver (ewald / pppm) and boundary correction (ew2d / ew3dc / ffield)
-- the pppm-ew2d combination would not give correct results and will throw an error if selected
test.sh -- run all in.planar files and check charge at 1.2V and %difference from theoretical (last column)
graph-il/
data.graph-il -- graphene electrodes with electrolyte (coarse-grained BMIm-PF6)
in.conp -- reference run at constant potential
in.etypes -- type-based smart neighborlists
in.ffield -- finite field method with fully periodic cell
in.ramp -- equal-style ramping potential difference
in.conq -- constrained electrode total charges
in.conq2 -- constrained electrode total charges via dynamically-set potentials
in.thermo -- thermalize electrolyte with thermopotentiostat instead of NVT
au-aq/
data.au-aq -- gold electrodes with electrolyte (SPC water + NaCl)
in.ffield -- finite field method with fully periodic cell
in.tf -- Thomas-Fermi metallicity model with more delocalized charges
madelung/
data.au-elyt -- tiny electrodes with two electrolyte atoms in between
settings.mod -- common settings
in.* -- setup KSpace and fix electrode/conp
plate_cap.py -- compute reference energy and charges from Madelung style sum
eval.py -- compare output of reference and Lammps job (used by test.sh)
test.sh -- run all in.* files and check charge at 1 V and %difference from theoretical (last column)
piston/
data.piston -- two electrodes with water
in.piston -- equilibrate distance between rigid electrodes
# future work:
# in.cylinder -- comparison of carbon nanotube to theoretical induced charge for charge near circular conductor
