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grafen-0.9.1
Create graphene and other substrates for use in molecular dynamics simulations.
Usage
USAGE:
grafen [OPTIONS] <PATH> <X> <Y>
FLAGS:
-h, --help Prints help information
-V, --version Prints version information
OPTIONS:
-t, --title <STR> Title of system
ARGS:
<PATH> Output GROMOS file (the extension will be set to .gro)
<X> Size along x
<Y> Size along y
Available Substrates
Spacings and translations for all substrates is currently hard-coded. Preferably this should be set in some configuration files or as an option input by the user during runtime.
Graphene
A monolayer of carbon atoms set in a hexagonal honeycomb structure. The spacing between every atom is 0.142 nm.
Silica
A monolayer of rigid SiO2 molecules set in a triclinic formation with with spacing 0.450 nm along both base vectors and an angle of 60 degrees between them.
License
The program is unlicensed. See unlicense.org for details.