Molecular Dynamics Simulation Properties Analysis (MD-SPA) will ease the extraction of relevant property information.
Certain commercial equipment, instruments, or materials are identified in this paper to foster understanding. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the materials or equipment identified are necessarily the best available for the purpose.
This package is available under a dual license with the NIST License for all code except md_spa.mdnalysis which is covered by the GNU General Public License, version 2. The license in this repository is superseded by the most updated language on of the Public Access to NIST Research Copyright, Fair Use, and Licensing Statement for SRD, Data, and Software language.
Online: Checkout the documentation on GitLab
Local: Run the following in the command line: python -m md_spa -d
- Step 1: Download the master branch from our gitlab page as a zip file, or clone it with git via
git clone https://gitlab.nist.gov/gitlab/jac16/md-spato your working directory. - Step 2: Install with
pip install md-spa/., or change directories and runpip install .. Adding the flag-ewill allow you to make changes that will be functional without reinstallation.
- Cluster Analysis (cluster)
- Coordination Number Analysis (coordination_number)
- Calculation of Volume with Monte Carlo (monte_carlo_volume)
- Radial Distribution Function (rdf)
- Read LAMMPS Files (read_lammps)
- Residence Time Analysis (residence_time)
- Intermediate Scattering Functions and Static Structure Factors (scattering)
- Viscosity (viscosity)
- Zeno output file handling (Zeno)
This package was created with Cookiecutter and the cookiecutter-nist-python project template.