Popular repositories Loading

1. gromacsWithGpuFmm gromacsWithGpuFmm Public

   Code form https://www.mpinat.mpg.de/grubmueller/sppexa. Fast Multipoles Method implemented in Gromacs 2019, with GPU support.

   C++ 2 1

2. python_for_md python_for_md Public

   Some Python scripts for setting up and analysing MD simulations

   Jupyter Notebook 1 2

3. workflow-hea workflow-hea Public

   Workflow for simulating HEAs using LAMMPS Python API

   Forth 1 2

4. phonons phonons Public

   Calculate phonon spectra using LAMMPS Python API, MACE NNP and dynaphopy

   Python 1 1

5. kMC-characterization kMC-characterization Public

   MD simulations of coating and surface diffusion of metals and metal alloys

   Python 1 1

6. structure_function structure_function Public

   Python class to generate rough surfaces as self-affine fractals

   Python