Name
Title | ||
|---|---|---|
NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations |
Abstract | ||
|---|---|---|
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be handled. The package allows inelastic neutron and X-ray scattering observables to be calculated, allowing comparison with experimental data produced at large scale facilities. Various simplification schemes are presented for analyzing displacement vectors, which are otherwise too complicated to understand in very large systems. |
Year | DOI | Venue |
|---|---|---|
2007 | 10.1016/j.cpc.2007.02.114 | Computer Physics Communications |
Keywords | Field | DocType |
87.15.-v,87.15.Aa,63.20.Dj,61.10.Dp | Inelastic scattering,Mathematical analysis,Quantum mechanics,Fortran,Unix,Computational science,Scattering,Test data,Normal mode,Word (computer architecture),Arbitrarily large,Physics | Journal |
Volume | Issue | ISSN |
177 | 6 | 0010-4655 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Franci Merzel | 1 | 12 | 3.36 |
| Fabien Fontaine-Vive | 2 | 0 | 0.34 |
| Mark R. Johnson | 3 | 9 | 4.45 |