spiwokv/encodetraj

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1
Language
Python
License
MIT License
Created over 6 years ago
Updated over 4 years ago

spiwokv/encodetraj

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Autoencoders for molecular trajectory analysis

metadynminer

Package for reading, analysis and visualization of metadynamics HILLS

anncolvar

Collective variables by artificial neural networks

tltsne

Time-lagged t-SNE of molecular trajectories

af2cv

Python script to convert Alphafold output to collective variable

metadynminer3d

Package for reading, analysis and visualization of metadynamics HILLS with 3 collective variables (addendum to metadynminer)

mc_syntax_for_Plumed

Syntax highlight of plumed.dat files in Midnight Commander

docking4structbioinf

Docking and virtual screening tutorial for Structural bioinformatics

Dockingtutorial

Protein-ligand docking and virtual screening tutorial

Rtutorial

Introduction to statistics and visualisation in R

homolmod4structbioinf

Homology modelling tutorial for Structural biology

FlyingGaussianTutorial

Flying Gaussian Tutorial

ptltsne-visualizations

Visualizations of free energy surfaces calculated by parametric time-lagged tSNE metadynamics

latticeprotein

Monte Carlo simulation of 3D lattice protein model

md4structbioinf

Molecular dynamics simulation tutorial for Structural biology

enminGromacs

Elastic network model in Gromacs

Fourier-Transform-Understanding-by-R

Fourier Transform: Understanding by R - toutorial

reweightfes

R package for on-the-fly and Tiwary reweighting of metadynamics and other biased molecular simulations

mdtsne

Barnes-Hut t-Distributed Stochastic Neighbor Embedding (t-SNE) for analysis of molecular dynamics trajectories