Allows simulations in NVE and NVT ensembles
Interaction potential terms
- Lennard-Jones non-bonded interactions
- Point charges
- Harmonic bonds and angles
Written in collaboration between Aaron Thompson (summer student at Vanderbilt University) and Lukas Vlcek
To do/done
- Neighbor list (Aaron)
- Add particle types to the neighbor list (Lukas)
- Bonded interactions input/output data organization (Lukas)
- Bonded particle list based on a simplified neighbor list (Aaron)
- Measurement - energy, pair distribution functions, dynamic properties (Lukas)
- Sorting algorithm SFCPACK based on: Anderson et al. J. Comp. Phys. 227 (2008) 5342-5359. (Aaron or who has time)