Examples of Water flow across a membrane made with carbon nanotubes using NAMD

Examples of NAMD simulations, execution and analysis based on an extension of the official NAMD tutorial "Simulation of Water Permeation through Nanotubes": https://www.ks.uiuc.edu/Training/Tutorials/namd-index.html

List of Examples

• case 1: Files corresponding to simulations in which an initially dry CNT membrane is put in contact with water in one side.

• case 2: Files corresponding to simulations in which we study equilibrium and nonequilibrium flow of water in a CNT membrane in contact with water in both sides.

Useful links

For an overview about preparing NAMD simulations and document describing how to execute NAMD: https://saco.csic.es/index.php/s/iyZYfPgqJEgFR2T

For an overview about analyzing results from MD simulations https://saco.csic.es/index.php/s/kps5jW3S3f3o7tr

For practical considerations about MD simulations see: https://computecanada.github.io/molmodsim-md-theory-lesson-novice/