Alternatives and similar repositories for mdigest

Users that are interested in mdigest are comparing it to the libraries listed below

• tiwarylab / alphafold2rave
  ☆70Updated last year
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆89Updated 5 months ago
• netscianalysis / netsci
  ☆15Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated last week
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated 2 years ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated 11 months ago
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆77Updated 2 years ago
• maccallumlab / martini_openmm
  ☆61Updated last month
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆42Updated last year
• MiaoLab20 / pyreweighting
  ☆32Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆66Updated 2 months ago
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆72Updated 2 weeks ago
• huhlim / cg2all
  Convert coarse-grained protein structure to all-atom model
  ☆47Updated 7 months ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆65Updated last year
• RUBi-ZA / MD-TASK
  Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
  ☆53Updated 7 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆76Updated last month
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆79Updated last year
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆24Updated last year
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆60Updated last month
• KULL-Centre / CALVADOS
  ☆80Updated 2 months ago
• aai-research-lab / FastMDAnalysis
  Software for automated analysis of molecular dynamics trajectories
  ☆51Updated last month
• schwallergroup / DynaMate
  ☆48Updated this week
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆45Updated last month
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆31Updated this week
• openmm / openmm_workshops
  ☆41Updated last year
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆97Updated last month
• wolberlab / mdpath
  MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…
  ☆26Updated 2 months ago