delton137/RDF delton137/RDF

  • Stars
    star
    3
  • Rank 3,963,521 (Top 79 %)
  • Language
    Fortran
  • Created over 10 years ago
  • Updated over 10 years ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
delton137/RDF
github

delton137

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

code to compute radial distribution functions (RDFs) as well as a variety of 1D and 2D angular correlation functions for water. It can read .xyz and .xtc. To compile you need the xtc library libxdrf.a

More Repositories

1

mmltoolkit

Molecular machine learning toolkit
Python
24
star
2

Machine-Learning-Energetic-Molecules-Notebooks

Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energetic materials"
Jupyter Notebook
18
star
3

PhononSED

Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors
Fortran
14
star
4

spectrumfitter

Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions
Python
12
star
5

epskw

Molecular dynamics trajectory analysis code to calculate the nonlocal longitudinal and transverse dielectric susceptibilities [chi(k, omega)], dielectric function [eps(k, omega)] and distance dependent decompositions.
MATLAB
5
star
6

epsilon_omega

MATLAB scripts to calculate correlation function from dipole moment vs time data, calculate frequency dependent dielectric function and produce a bunch of plots
MATLAB
2
star
7

PIMD-F90

Fortran
1
star
8

LSTM_time_series_extrapolation

Jupyter Notebook
1
star
9

delton137.github.io

Dan Elton's website source
HTML
1
star
10

python_tests

collection of random didactic python scripts, some of which compare the performance of different algorithms
Jupyter Notebook
1
star