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Irfan

Username    IAlibay
Date joined   Joined

19 projects

propkatraj

Last released

Obtain pKas for titreatable residues from a simulation trajectory.

konnektor

Last released

Konnektor is a package for calculating networks.

pytng

Last released

Minimal Cython wrapper of the TNG trajectory library

membrane-curvature

Last released

MDAnalysis tool to calculate membrane curvature from MD simulations.

kartograf

Last released

Kartograf is a package for mapping geometrically atoms of two molecules. (like you need it with hybrid topology)

waterdynamics

Last released

Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules.

pathsimanalysis

Last released

Calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff and Fréchet distances.

MDAnalysisTests

Last released

MDAnalysis testsuite

MDAnalysis

Last released

An object-oriented toolkit to analyze molecular dynamics trajectories.

panedr

Last released

Read Gromacs EDR files and expose them as pandas Dataframes

pyedr

Last released

Read Gromacs EDR files.

mdaencore

Last released

Ensemble overlap comparison software for molecular data.

MDAnalysisData

Last released

MDAnalysis example data

mdanalysis-sphinx-theme

Last released

Modification to sphinx_rtd_theme

GridDataFormats

Last released

Reading and writing of data on regular grids in Python

mda-xdrlib

Last released

Stand-alone XDRLIB module (from cpython 3.10.8)

distopia

Last released

Fast distance calculations using explicitly vectorised SIMD

MDRestraintsGenerator

Last released

Enabling the use of restraints in alchemical simulations

pmda

Last released

Parallel Molecular Dynamics Analysis tools

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