Tools for the order parameters calculation. Python module for order parameter analysis for molecular and particle simulation. This module evaluates the particle environment as a value. In molecular simulation, there are often cases where you want to mechanically determine the structure of a particle. For example, when melting simulating of solid metal, you may want to visualize how it melts. You can use such a module at such a time.
Many order parameters are being developed for many purposes. However, scince these were developed for specific purposes, there was few software that could compare performance of accuracy. I developed a program that can perform the benchmark of the many types of order parameters.
A figure with color after converting the environment of the individual particle into a numerical value.
nose numpy pyquaternion sympy matplotlib
See manual and tutorial.
$ git clone https://github.com/hdoi/op_tools.git
$ cd op_tools
$ pip3 install .
or
$ pip3 install . --user This software can reproduce those articles.
- H. Doi, K.Z. Takahashi, T. Aoyagi, J. Phys. Chem. A 125 (2021) 9518–9526.
- H. Doi, K.Z. Takahashi, T. Aoyagi, J. Comput. Chem. 42 (2021) 1720–1727.
- H. Doi, K.Z. Takahashi, T. Aoyagi, J. Chem. Phys. 154 (2021) 164505.
- H. Doi, K.Z. Takahashi, T. Aoyagi, J. Chem. Phys. 152 (2020) 214501.
- H. Doi, K.Z. Takahashi, K. Tagashira, J. Fukuda, T. Aoyagi, Sci. Rep. 9 (2019) 16370.
