The Tinkertools community (check the Github !!!) is organized around the Tinker softwares, namely:
- Tinker, the canonical version which comes in 2 flavours: CPUs (single node OPEN-MP, Tinker 8) and single-GPU (NVIDIA, Tinker 9). It offers numerous simulation approaches gathered over the years.
- Tinker-HP, the MPI/domain decomposition version for high-performance, massivelly parallel, simulations. Tinker-HP is able to use multi-CPUs/multi-nodes and multi-GPUs/multi-nodes (NVIDIA) computing systems and is dedicated to the acceleration of classical and polarizable force fields, neural networks and advanced QM/MM for long-timescale simulations of large systems. It includes also various enhanced sampling techniques via native implementations or interfaces (Plumed, Colvars).
- Tinker-OpenMM, the Tinker interface to the Open-MM toolkit:
All softwares are fully compatible and share the global environment as well as the capability to use the Force field Explorer graphical interface (see Tinkertools github).
The community is organized around its central GitHub repository: https://github.com/TinkerTools/