%0 Generic %1 gravelle2022molecular %A Gravelle, Simon %D 2022 %K %R 10.18419/darus-2726 %T Molecular simulation scripts for thin film water on NaCl surface %X LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecular dynamics (NEMD), or hybrid grand canonical Monte Carlo - equilibrium molecular dynamics (GCMC-MD)

@misc{gravelle2022molecular, abstract = {LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecular dynamics (NEMD), or hybrid grand canonical Monte Carlo - equilibrium molecular dynamics (GCMC-MD)}, added-at = {2025-03-11T10:04:22.000+0100}, affiliation = {Gravelle, Simon/University of Stuttgart}, author = {Gravelle, Simon}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/248318eab29051d12760d3b0d5642627b/unibiblio}, doi = {10.18419/darus-2726}, howpublished = {Dataset}, interhash = {7688f663fb5c2fa8c3d90c1a1fc48aa8}, intrahash = {48318eab29051d12760d3b0d5642627b}, keywords = {}, orcid-numbers = {Gravelle, Simon/0000-0003-2149-6706}, timestamp = {2025-03-11T09:04:22.000+0100}, title = {Molecular simulation scripts for thin film water on NaCl surface}, year = 2022 }