This is an introductory tutorial explaining how to train and use Behler-Parrinello NNPs in the context of advanced molecular dynamics of complex solvated systems. The available scripts, codes and input files will be uploaded gradually. For questions regarding the tutorial, contact the authors directly.
This tutorial presents a workflow that requires an extensive number of different software packages, scripts, and libraries.
All the codes are available at GitHub (see last section to obtain the GitHub link):
- n2p2 (version 1.0.0)
- LAMMPS (version 2)
- i--PI (version 2.0)
- Tinker (version 8.8)
- cp2k (version 6.1)
- python (version 2.7 and 3.6)
- libraries intel, intel-mpi, intel-mkl, gsl, eigen, gc,c mvapich2, openblas, n2p2/lib