动力结构系数计算工具

Dynsf is a tool for calculating the (partial) dynamical structure factor from a molecular dynamics (MD) simulation trajectory. By calculating the dynamical structure factor, S(k,w), it is possible to directly compare a MD calculation to measurements from inelastic scattering experiments. If available, dynsf can use the molfile_plugin, a part of the Visual Molecular Dynamics (VMD) software package, to read several different MD trajectory file formats. As alternatives to using molfile_plugin, dynsf can also use libgmx (Gromacs) to read Gromacs XTC-files, or it can directly parse LAMMPS-style trajectory dumps. The dynamical structure factor is calculated via the intermediate scattering function, F(k,t), which in turn is calculated from direct time corre

pax_global_header
dynsf-20120427
.gitignore
COPYING
MANIFEST.in
NOTES
README
build_config.py
dsf
dynsf
dynsf.1
setup.py
src