资 源 简 介
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
