Python port of Generalized Rotne Prager Yakamava tensors
Project description
PyGRPY
Python port of Generalized Rotne Prager Yakamawa hydrodynamic tensors. These are a convenient approximation for modeling hydrodynamic interactions in Stokes flow.
Now also supports jax, and jax.grad.
Usage
Finding Stokes radius of rigid conglomerate of beads.
import pygrpy
import numpy as np
centres = np.array([[0,0,0],[0,0,1]])
radii = np.array([1,1])
print(pygrpy.grpy.stokesRadius(centres,radii)) # prints 1.18...
Original code
Original code in Fortran90 by Pawel Jan Zuk here: https://github.com/pjzuk/GRPY
License
This software is licensed under GNU GPLv3
Copyright (c) Pawel Jan Zuk (2017) - unported code.
Copyright (c) Radost Waszkiewicz (2021) - python port.
How to cite
Zuk, P. J., B. Cichocki, and P. Szymczak GRPY - an accurate bead method for calculation of hydrodynamic properties of rigid biomacromolecules; Biophys. J. (submitted) (2017)
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