Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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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+. |
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