madgal/VoronoiAnalysis

Python code that can be used to analyze molecular dynamics simulations of proteins/polymers solvated in water. The first and second hydration shells are calculated, the molecular volume, the partial molar volume, and the number of waters associated with each side chain are calculated. This is specifically for PNIPAM but can be modified fairly easily to suit other polymers/protiens. The MDAnalysis library is used for parsing trajectories. Voronio polygons are created using the pyvoro wrapper of Voro++.

Language: Python - Size: 147 KB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 6 - Forks: 1