******************************************** READ ME ********************************************

Readme text file for SEGWE D/MW calculator (updated 19/02/2018)

Reference paper: "Improving the Interpretation of Small Molecule Diffusion Coefficients"
		Robert Evans(a), Guilherme Dal Poggetto(b), Mathias Nilsson(b) and Gareth A. Morris(b)

		a. Aston Institute of Materials Research, School of Engineering and Applied Science,
		   Aston University, Birmingham, B4 7ET, UK.
		b. School of Chemistry, University of Manchester, Manchester M13 9PL, UK

Contact info:	r.evans2@aston.ac.uk

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	GENERAL INFORMATION

	The standalone/Matlab GUI (Graphical User Interface) or the Excel spreadsheet can be 
	used to estimate diffusion coefficient from molecular weight and vice-versa.

	Input data: solvent (a long list is available; parameters for more can be added),
	temperature, and diffusion coefficient (D) in units of 10**-10 m**2/s or molecular
	mass in g/mol (MW). 

	The "Stokes-Einstein Gierer-Wirtz Estimation" - SEGWE for short - corrects for the
	effects of the finite size of solvent molecules, and assumes a fixed effective solute
	density. The model is only appropriate for small (less than 1000-1200 Da) molecules
	containing mostly light (<32 Da) atoms.  


	INSTRUCTIONS FOR USING THE MATLAB GUI 
	*** WARNING *** 
	*** The MATLAB GUI requires the full MATLAB runtime environment if you do not have MATLAB
	installed. This is free, and is downloaded automatically by the installer, but occupies 2.8
	Gb of disk space in Windows, 2.2 Gb in MacOS! 	Do not try this on a slow internet connection,
	or with limited disk space. ***

	1. Installation
	a) MATLAB m-file:
	   Extract the m-file from .zip to a convenient folder (e.g. MATLAB/SEGWE), add the folder to
	   the MATLAB path (at Home > Environment > Set Path), and load and run the m-file.
        b) Windows compiled version:
	   Extract SEGWE.exe to a convenient folder, double-click to open, and
	   follow the installer instructions, to download the runtime environment and install the GUI.
	   Double-click the segwe_dmw icon to run.
	c) MAC compiled version: 
	   Extract MyAppInstaller_web.app to a convenient folder, then double-click. (If this gives a
	   warning that it “can’t be opened because it is from an unidentified developer”, click OK,
	   open System Preferences > Security and Privacy, and click “Open Anyway”.) Follow the installer
	   instructions, to download the runtime environment and install the GUI, giving your password
	   when requested. Ignore the request to set the environment variable DYLD_LIBRARY_PATH. Double-
	   click the segwe_dmw.app icon in Applications/segwe_dmw/application to run; be patient, the
	   runtime environment is slow to load.



	2. Adding extra solvents (MATLAB m-file version only)
  	   New solvents can be added by following these steps in the MATLAB editor:

	  i) Open/edit 'segwe_dmw_v2.m'
	 ii) Add solvent name to solvent popup menu option (line 158)
	iii) Create the solvent parameters 'a' , 'b' , 'peff' and 'MWs' inside "solvent_Callback" (line
	     537). An example is shown at line 740.


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Written by: Guilherme Dal Poggetto, PhD Student
	    School of Chemistry, University of Manchester,
	    Oxford Road, Manchester M13 9PL, UK
	    guilherme.dalpoggetto@manchester.ac.uk