Created while listening Molecular Dynamics course in NRNU MEPHI. Possibilities of this packages:
- Van der Waals volume calculating(need to be fixed, because of new structure)
- Interaction energy
- Molecule structure relaxation using gradient descent algorithms
- Verle method to imitate atomic fluctuations
- Learning dependence of temperature and volume(need to be fixed, because of new structure)
- Thermal resistance
- Learning tensile properties (multiprocessing)
- Thermal conductivity tests (multiprocessing)
- Building a calorimetry curve (multiprocessing)
- Molecular spectrum obtained with second derivative
- Molecular spectrum obtained with autocorrelation function