lammpstutorials / old-lammps-inputs Goto Github PK

This is the old repository containing the inputs of the LAMMPS Tutorials webpage. Current inputs are stored here

• Lennard Jones binary fluid - simple molecular dynamics simulation
• Polymer in water - constant force applied to the 2 ends of the polymer (polyethylene glycol)
• Nanosheared electrolyte - electrolyte sheared by two walls and velocity profile measurement
• Graphene under deformation - longitudinal deformation of a small graphene sheet
• Breaking a carbon nanotube - carbon nanotube under extreme deformation with reactive force field
• Water adsorption in silica - adsorption of water in a silica crack using the grand canonical Monte Carlo method
• Simple free energy calculation - simple sampling of a free energy barrier using WHAM
• Adsorption of ethanol - free energy profile of ethanol near a solid surface
• Deforming silicon dioxide - using reaxff and deform a structure

All the inputs, scripts, and data files are released under the GNU general public license v3.0.