How to calculate the dG, dH, dS and density all the hydration sites?

[zhentg]

Dear developers,

How to calculate the dG, dH, dS and density all the hydration sites? With the script on Waterkit homepage, only dG is calculated. https://github.com/forlilab/waterkit#identification-of-hydration-sites

Best Zhenting

[jeeberhardt]

Hi Zhenting,

It is quite easy actually! Just replace the dg variable by the map you want (either esw, eww, ...).

Here an example for the esw map:

# Get Gaussian smoothed energy for hydration sites only
esw_energy = hs.hydration_sites_energy(esw, water_radius=1.4)
hs.export_to_pdb("hydration_sites_dEsw_smoothed.pdb", hydration_sites, esw_energy)

Best, Jerome.

[zhentg]

Thanks for the example. I have successfully calculation the dH and -TdS now.