azTotMD 2.0: Molecular dynamics with the radiative thermostat and temperature-dependent force field (CUDA version).
Anton A. RaskovalovPlaton SurkovPublished in: SoftwareX (2022)
Keyphrases
- molecular dynamics
- force field
- high performance computing
- active contours
- active contour model
- deformable models
- molecular dynamics simulations
- scientific data
- information theory
- parallel computing
- protein folding
- data generation
- computer vision
- object boundaries
- numerical simulations
- input image
- three dimensional
- fluid flow
- image segmentation