Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] adbq_v1_0.tar.gz(163 Kbytes)
Manuscript Title: SERENA: a program for calculating X-ray diffuse scattering intensities from molecular dynamics trajectories.
Authors: A.M. Micu, J.C. Smith
Program title: SERENA, Version 1.0
Catalogue identifier: ADBQ_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 91(1995)331
Programming language: C.
Computer: Hewlett-Packard HP735.
Word size: 32
Keywords: X-ray diffuse scattering, Intensities, Molecular dynamics, Simulation, Solid state physics, Other, Crystallography, Proteins.
Classification: 7.7, 8.

Nature of problem:
X-ray diffuse scattering intensities from computer simulations.

Solution method:
Discrete Fourier Transform

Determined by the size of the system simulated and the length of the simulation.

Running time:
About 160 seconds per molecular dynamics trajectory frame are required for a small protein, the bovine pancreatic trypsin inhibitor (58 residues, 904 atoms) on a Hewlett-Packard HP735 workstation.