Balázs Fábián's repositories
curved-diffusion
Tools to calculate MSD on meshed surfaces from molecular dynamics
MD_anisotropy
Anisotropic diffusion tensor in Molecular Dynamics
git-workflow
Basic Git Concepts and Workflow
conan
Analysis of contacts in molecular dynamics trajectories
DiffusionGLS
Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.
dummy_project
Not much
GMRES
A c++ implementation of the GMRES method for approximating the solution to a linear system.
maestrowf
A tool to easily orchestrate general computational workflows both locally and on supercomputers
vermouth-martinize
Describe and apply transformation on molecular structures and topologies
VTP_source_code
An implementation of our paper: Fast and Exact Discrete Geodesic Computation Based on Triangle-Oriented Wavefront Propagation