Tutorial
Simple molecular simulation
of a Lennard-Jones binary gas;
diffusion and mixing
#beginner
#molecular dynamics
Tutorial
Binary lennard-jones fluid flow through
a rigid porous membrane; osmosis and
permeability
#beginner
#molecular dynamics
#non equilibrium
Tutorial
Sodium chloride aqueous
electrolyte nanoconfined
between two rigid walls
#intermediate
#molecular dynamics
Tutorial
Generation and imposed deformation on
graphene sheet and carbon nanotube
#intermediate
#molecular dynamics
#solid deformation
#topotool-vmd
Tutorial
Water adsorption in porous silica crack
#advanced
#molecular dynamics
#grand canonical Monte Carlo
Tutorial
Free energy calculation using
both umbrella sampling and
free sampling
#advanced
#molecular dynamics
#umbrella sampling
Miscellaneous
Molecular simulation checklist
Non-exhaustive list of tasks to complete
before, during, and at the end of a simulation
#tips
#beginner
Miscellaneous
Visual representation:
A few tips for image and video rendering with VMD
#tips
#visualisation
#beginner
Miscellaneous
Collection of LAMMPS input files
#inputs
Miscellaneous
Molecular Analysis tool for Interfacial and Confined Systems
#data analysis
#external link
Miscellaneous
Python script to calculate NMR relaxation times
#data analysis
#external link