FP-Tools#
FP-Tools is a molecular dynamics trajectory analysis code written in C++ and developed at Los Alamos National Laboratory. It was originally written with a focus on first-passage diagnostics, but has since grown to include a larger set of standard molecular dynamics analysis routines. At present, the code is a self-contained toolkit for calculating structural and dynamical properties or materials from molecular dynamics trajectories.
Features#
Efficient trajectory parsing for LAMMPS, VASP (XDATCAR), and XYZ formats.
Standard analyses:
Mean squared displacement (MSD)
Radial distribution function (RDF)
A correlation function calculator with built-in support for:
Velocity autocorrelation function (VACF)
Longitudinal and transverse current correlation functions
Dynamic structure factor, \(S(q,\omega)\)
Static structure factor, \(S(q)\)
Intermediate scattering function, \(F(q,t)\)
A custom correlation function calculator for arbitrary user-specified time series
Note
For details on the algorithms in FP-Tools see the master document ___