Beast code in Giters

Balázs Fábián's repositories

Tools to calculate MSD on meshed surfaces from molecular dynamics

Language:Python7 1 1

Anisotropic diffusion tensor in Molecular Dynamics

Language:Python3 10

Basic Git Concepts and Workflow

Language:PythonGPL-3.0000

Analysis of contacts in molecular dynamics trajectories

Language:PythonGPL-3.0000

Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.

Language:Jupyter NotebookGPL-3.0000

Not much

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Generalized Identification of Truly Interfacial Molecules

Language:C++GPL-2.0010

A c++ implementation of the GMRES method for approximating the solution to a linear system.

Language:C++BSD-2-Clause000

Public/backup repository of the gromacs molecular simulation toolkit

Language:CNOASSERTION010

A tool to easily orchestrate general computational workflows both locally and on supercomputers

Language:PythonMIT000

Language:PythonGPL-3.0010

Describe and apply transformation on molecular structures and topologies

Language:PythonApache-2.0000

An implementation of our paper: Fast and Exact Discrete Geodesic Computation Based on Triangle-Oriented Wavefront Propagation

Language:C++MIT000