Part 1 - Input files for DFT calculations and umbrella sampling MD simulations of the first step of the Strecker reaction

This dateset is part of the dataverse "HDNNP for Strecker synthesis" which contains three other datasets referenced below. The construction of a high-dimensional neural network potential (HDNNP) able to determine the free energy profile of the first part of the Strecker synthesis was done in an active learning process. This required fitting HDNNPs, the propagation of molecular dynamics (MD) simulation employing umbrella sampling, identifying new structures and the computation of energies and forces with e.g. a DFT method. Finally, a reliable HDNNP and a converged free energy profile is obtained. The four datasets of the dataverse contain separately 1) the input files for FHI-aims and MD simulations, 2) the obtained HDNNPs, 3) the obtained new configurations and 4) the final HDNNP and free energy profile.
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This dataset contains input files for reproducing FHI aims calculations (
fhi_aims_control.in) and for MD simulations employing umbrella sampling. For this umbrella sampling MD simulations an input structure for each umbrella window (umbrella_start.data) and the corresponding s path collective variable value (s_values.txt) is given next to the required plumed input files (plumed.in, path.pdb) for umbrella sampling simulations run with LAMMPS. More information about the input files and the use of the programs are provided by the documentations of FHI-aims, LAMMPS and plumed.
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The RPBE functional with numerically tabulated, atom-centered orbitals as basis was employed with "intermediate" settings in combination with D3 dispersion corrections.
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