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QCMP168. CRYSOL: A Program to Evaluate X-Ray Solution
Scattering of Biological Macromolecules from Atomic
Coordinates
by D. Svergun, C. Berberato and M.H.J. Koch, European Molecular Biology Laboratory, Hamburg Outstation, D- 22603 Hamburg, Germany This program evaluates the solution scattering from macromolecules with known atomic structure. The program uses multipole expansion for fast calculation of the spherically averaged scattering pattern and takes into account the hydration shell. Given the atomic coordinates (from the Brookhaven Protein Data Bank file), the program can either predict the solution scattering curve or fit the average displaced solvent per atomic group and the contrast of the hydration layer. This program will run on PCs or UNIX-based platforms. Lines of Code: 1795 FORTRAN 77 |