CRYSOL - introduction

CRYSOL
Introduction

CRYSOL is a program for evaluating solution scattering from macromolecules with known atomic structures [1]. The program uses multipole expansion of the scattering amplitudes to calculate the spherically averaged scattering pattern and takes into account the hydration shell.

The scattering intensity from a particle in solution is :

where

A_a(s) : atomic scattering in vacuum.
A_s(s) : scattering from the excluded volume.
A_b(s) :scattering from the hydration shell.
r_s : The electron density of the solvent (e/Å³)
d_rb : The contrast in the solvation shell (e/Å³)

Given the atomic coordinates it can

only two free parameters

Reference

J. Appl. Cryst.

CRYSOL Introduction

CRYSOL
Introduction