Alternatives and similar repositories for pyreweighting

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

• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated this week
• tiwarylab / alphafold2rave
  ☆69Updated last year
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• KULL-Centre / DEERpredict
  Software for the prediction of DEER and PRE data from conformational ensembles.
  ☆12Updated 7 months ago
• fmaschietto / mdigest
  ☆34Updated last year
• ParkerdeWaal / AMBER-Maestro-lipid-tutorial
  Tutorial to build AMBER compatable protein+lipid systems
  ☆16Updated 8 years ago
• limresgrp / FMAP_v1
  Codes to use funnel-metadynamics and funnel metadynamics automated protocol
  ☆30Updated 4 years ago
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆59Updated last month
• LQCT / MDScan
  An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics
  ☆17Updated 3 years ago
• huhlim / cg2all
  Convert coarse-grained protein structure to all-atom model
  ☆47Updated 6 months ago
• shunsakuraba / fepsuite
  Software package for FEP
  ☆22Updated last month
• 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 7 months ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆32Updated 2 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆28Updated 2 months ago
• 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
• oxpig / MolSnapper
  ☆53Updated 7 months ago
• molecularmodelingsection / TTMD
  Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations
  ☆20Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• netscianalysis / netsci
  ☆14Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• KULL-Centre / _2024_Cao_CALVADOSCOM
  ☆19Updated 8 months ago
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated 2 years ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆25Updated 3 years ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 3 years ago
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆49Updated 2 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 9 months ago
• RUBi-ZA / MD-TASK
  Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
  ☆52Updated 7 months ago
• wolberlab / mdpath
  MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…
  ☆26Updated last month
• svats73 / mdml
  mdml: Deep Learning for Molecular Simulations
  ☆48Updated 7 months ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆36Updated this week