This is the repository of the FixImag code. This is an open-source code, distributed under the terms of the accompanying LICENSE.
- Dr. Aristotelis P. Sgouros (arissgouros@gmail.com)
- Prof. Doros N. Theodorou (doros@central.ntua.gr)
The code implements the Fix Image Convention (FIC); details regarding the mathematical formulation are reported in Ref [1]
The FixImag repository includes the following:
- README.md -> current file
- LICENSE -> GNU General Public License of the code (GPL)
- .gitignore -> contains all files and directories to be ignored by the git version control system
- source/ -> directory containing the source files of the project
- dev/ -> directory containing tests for the evaluation of the integrity of the code for development purposes
- example/ -> files for conducting the experiments shown in Table 1 of Ref [1]
No installation is required. The scripts can be evaluated with Python3.
In this implementation:
- the minimum image convention is referred to as MIN (instead of MIC [1])
- the fixed image convention is referred to as FIX (instead of FIC [1])
[1] Sgouros, A.P.; Theodorou, D.N.; "Addressing the Folding of Intermolecular Springs in Particle Simulations: Fixed Image Convention". Computation 2023, 11(6), 106; https://doi.org/10.3390/computation11060106.