Version 2.1. allows to define the convergence tolerance of the Runge-Kutta time stepping scheme in the input file (it was until now hard coded as 1E-3).
Reducing this tolerance allows Spresso to maintain stability in cases such as simulations of non-buffered systems, where pH gradients can be significant and sudden. A rule of thumb would be to use rtol=1E-3 for well-buffered systems, and rtol=1E-6 for non-buffered systems.
We now provide a single download package which includes both the source code and the 32bit compiled code.
Spresso 2.1 - source and 32bit compiled package
1. Download the code (~500 KB).
2. Extract the zip file to a location of your choice.
To run the source code:
3. Open Matlab and navigate to the installed folder
4. Run Spresso.m
To run the compiled version:
3. Navigate to the folder to which you've extracted Spresso.
4. Run Spresso.exe
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Installing the MCR (required only for the compiled version)
This file is quite big. However, you will have to install it only once. Future version will make use of the same MCR.
1. Download the MCR package (Win32, ~170MB).
2. Run the file and follow the instructions.
3. Reboot to make sure the MCR directory is in the active PATH.
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