RASPA 2

RASPA is a general purpose classical simulation package that can be used for the simulation of molecules in gases, fluids, zeolites, aluminosilicates, metal-organic frameworks, carbon nanotubes and external fields.

Installation and usage instructions can be found here.

Drug Uptake

RASPA is used to estimate drug uptake in Metal-Organic Frameworks.

Example

ZIF-8

As an example input files for simulation uptake of 5 different drugs in ZIF-8 are provided here. After installing RASPA and entering any of the drug directories under ZIF-8 RASPA simulation can be run as:

simulate simulation.input

Alternatively the qsub files can be used to submit jobs to a computer cluster.