11 to 17 of 17 Results
Mar 25, 2022 - Thin Film Water on NaCl(100)
Gravelle, Simon, 2022, "Movies of thin film water on rough NaCl surface", https://doi.org/10.18419/DARUS-2770, DaRUS, V1
Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is TIP4P/epsilon (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https://doi.org/10.1021/acs.jpcb.1c05303). The trajectories have been gener... |
Mar 25, 2022 - Thin Film Water on NaCl(100)
Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", https://doi.org/10.18419/DARUS-2726, DaRUS, V1
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 - equilibriu... |
Mar 25, 2022 - Thin Film Water on NaCl(100)
Gravelle, Simon, 2022, "Movies of thin film water on NaCl(100) surface", https://doi.org/10.18419/DARUS-2697, DaRUS, V1
Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https://doi.org/10.1021/acs.jpcb.1c05303). The trajectories have been generated using the GROMACS simulation... |
Mar 17, 2022
Molecular dynamics input script, raw data, and video of thin water film at the NaCl surface. |
Jan 14, 2021 - lee18b_supplement
Lee, Miru, 2021, "Simulation Scripts for Motile Bacteria in a Channel", https://doi.org/10.18419/DARUS-1188, DaRUS, V1
Simulation scripts to simulate bacteria in a channel. Motility patterns run and tumble or straight swimming are supported. Requires Espresso simulation package. (http://espressomd.org/) For more information, see README.MD |
Jan 14, 2021 - lee18b_supplement
Lohrmann, Christoph, 2021, "Bacterial Trajectory Videos", https://doi.org/10.18419/DARUS-1187, DaRUS, V1
Videos showing simulation of bacteria in a channel. The trajectories are generated using custom code for the Espresso simulation software (http://espressomd.org/) |
Jan 12, 2021
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