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Manuscript Title: NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations
Authors: Franci Merzel, Fabien Fontaine-Vive, Mark R. Johnson
Program title: NMscatt
Catalogue identifier: ADZA_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 177(2007)530
Programming language: FORTRAN 77.
Computer: x86 PC.
Operating system: GNU/Linux, UNIX.
RAM: Depends on the system size to be simulated.
Word size: 32 or 64 bits
Keywords: vibrational analysis, phonons, atomic force-field simulations, inelastic neutron/X-ray scattering, dynamical structure factor.
PACS: 87.15.-v, 87.15.Aa, 63.20.Dj, 61.10.Dp.
Classification: 16.3.

External routines: LAPACK

Nature of problem:
Normal mode analysis, phonons calculation, derivation of incoherent and coherent inelastic scattering spectra.

Solution method:
Full diagonalization (producing eigen-vectors and eigen-values) of dynamical matrix which is obtained from potential energy function derivation using finite difference method.

Running time:
About 7 hours per one k-point evaluation in sampling all modes dispersion curves for a system containing 3550 atoms in the unit cell on AMD Athlon 64 X2 Dual Core Processor 4200+.