Alternatives and similar repositories for mdigest

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

• tiwarylab / alphafold2rave
  ☆69Updated last year
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆88Updated 4 months ago
• MiaoLab20 / pyreweighting
  ☆31Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆84Updated 3 months ago
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated 2 years ago
• maccallumlab / martini_openmm
  ☆58Updated 2 years 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 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆40Updated last year
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated 10 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆68Updated 2 years ago
• ykhdrew / qMSM_tutorial
  A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison
  ☆18Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆60Updated 3 weeks ago
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆58Updated last week
• RUBi-ZA / MD-TASK
  Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
  ☆52Updated 6 months ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆65Updated 11 months ago
• limresgrp / FMAP_v1
  Codes to use funnel-metadynamics and funnel metadynamics automated protocol
  ☆30Updated 3 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆26Updated last month
• netscianalysis / netsci
  ☆14Updated 11 months ago
• huhlim / cg2all
  Convert coarse-grained protein structure to all-atom model
  ☆46Updated 5 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• openmm / openmm_workshops
  ☆39Updated last year
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆69Updated 2 weeks ago
• KULL-Centre / DEERpredict
  Software for the prediction of DEER and PRE data from conformational ensembles.
  ☆12Updated 6 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆77Updated 10 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆38Updated 2 years ago
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆23Updated last year
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆21Updated 6 months ago
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆95Updated last week