pyPRISM.calculate package

Once the PRISM equation is solved, \(\hat{H}(k)\), \(\hat{\Omega}(k)\), and \(\hat{C}(k)\) are used to calculate various structural and thermodynamic properties. As listed below, pyPRISM provides functions that calculate these properties from solved pyPRISM.core.PRISM objects.

If a desired calculation is not listed, please consider filing an Issue on GitHub, implementing the calculation, and sharing with the community. See Contributing for more details.

• pyPRISM.calculate.chi module
• pyPRISM.calculate.pair_correlation module
• pyPRISM.calculate.pmf module
• pyPRISM.calculate.second_virial module
• pyPRISM.calculate.solvation_potential module
• pyPRISM.calculate.spinodal_condition module
• pyPRISM.calculate.structure_factor module