Advanced scripting examples with PLAMS/pyCRS

COSMO-RS is capable of calculating a wide variety of important thermodynamic properties, but not all of those properties are easily available from the GUI. In this section, several scripts are provided that calculate more complex properties and demonstrate additional useful workflows. These scripts can be used as they are or used as a template to develop additional or more specific functionality.

Note

To ensure compatibility among the necessary python modules, it is recommended to use SCM’s python distribution, amspython. Executing the scripts in this section from the command line can be done simply as follows: amspython <script_name.py>. Those users with more python experience or who prefer to use their own version of python are welcome to use alternatives to amspython.

Table of Contents:

• Changing the default parameters or re-parameterizing the COSMO-RS/-SAC methods
• Calculating and estimating sigma profiles
• Sigma Moments
• Screening for cocrystals
• Eutectic systems
• Binodal and Spinodal Curves
• Distribution of species in multispecies calculations
• Generating multiple conformers for a compound
• Automated pKa calculation