Introduction

A code for Fully Automated Adsorption Analysis in Porous Solids

Faps is a tool to aid in the simulation of sorption properties of nanoporous materials, particularly metal-organic frameworks (MOF). From a user perspective it has been designed to automate the process from input of the initial structure file to generation of isotherms and various other properties by abstracting the interaction between different molecular simulation packages. On a more fundamental level it provides a base for development of custom multi-part simulation and can be subclassed into a diverse range of applications.

It is recommended that new users read the quickstart tutorial and refer to this documentation for details of all the available options.

This is documentation for an OLD version. Please contact someone in the Woo Lab (http://titan.chem.uottawa.ca) for information about using this code for your research.