Getting Started

This software is available and tested on Linux/Mac/Windows

Installation

This sofware can be installed from source using the documentation under github, alterantive using a python package manager.

Using Pip

pip install mdakit-sasa

Using Conda

TBC

SASA analysis

If you already familiar with MDAnaysis the first steps are simple:

import MDAnalysis as mda
from MDAnalysis.tests.datafiles import PSF, DCD, GRO, XTC

u = mda.Universe(PSF, DCD)

We can now use the universe and the trajectory to compute SASA:

from mdakit_sasa.analysis.sasaanalysis import SASAAnalysis

analysis = SASAAnalysis(u)
analysis.run()

print(analysis.results.total_area)

Where the total area of the selection is provided for each individual frame:

[10418.26874946 10254.94074755 10285.61490128 10190.08823062
10129.67104807 10161.28481992 10193.53742475 10080.24520417

[...]
11417.53736883 11525.57789122]