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