Des2Mod aims at converting DEScriptors TO Structural MODels for Form II red phosphorus. The code enumerates descriptors ("symmetry_check"), builds models with atomic coordinates ("modelBuilding"), and generates molecular mechanics energy minimization input files in batch. Subdirectory "scripts" currently contain non-bonded distances calculation in batch.
The project is written in c++ with cpp source code and exe files both available. It can be recompiled by cpp compilers supporting c++17 standard and only relies on c++ standard library.
Clone the repository to reproduce the results. (For recompilation, some paths might need corresponding modifications according to the user's working directory. See related README files in subdirectories.)
This project is licensed under the AGPL-3.0 license - see the LICENSE file for details.