Speaker
Description
Neutron scattering represents a collection of powerful techniques useful for studying the microscopic sturcture and dynamics of materials at the atomic level. However, the interpretation of experimental data is not straightforward and usually requires the incorperation of computer simulations. LiquidLib (http://z-laboratory.github.io/LiquidLib/) is a post-processing package for analyzing the trajectory of molecular dynamics (MD) simulations with applications to neutron scattering experiments. LiquidLib is able to analyze the trajectories generated from popular pacakges such as LAMMPS, GROMACS, VASP, etc. and compute various statistical quantities including the pair distriubution function, structure factor, mean squared displacement, self and collective intermediate scattering functions, self and collective van Hove correlation functions, etc. Since its initial released in 2017, LiquidLib has gained more than two hundered active users from more than twenty countries. With the latest support of MPI/OpenMP parallelization, LiquidLib is able to provide a multifold speedup of the computations and handle large trajectories acrossing multiple processors with or without shared memory.
