Alternatives and similar repositories for POVME3:

Users that are interested in POVME3 are comparing it to the libraries listed below

• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆32Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated this week
• qusers / qligfep
  ☆49Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• Gervasiolab / OpenBPMD
  ☆57Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆40Updated 3 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 2 months ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆104Updated 5 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆52Updated last year
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆47Updated 5 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆80Updated 10 months ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆20Updated this week
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 9 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆36Updated 9 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆61Updated 3 months ago
• tiwarylab / alphafold2rave
  ☆68Updated 9 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated this week
• Hsuchein / AutoFEP_For_GMX
  ☆17Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated this week
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated last month
• RUBi-ZA / MD-TASK
  Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
  ☆43Updated 11 months ago
• harryjubb / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆73Updated 3 years ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆36Updated 2 years ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆83Updated last year
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated 3 months ago
• freesasa / freesasa-python
  FreeSASA Python Module
  ☆54Updated last year
• czodrowskilab / VSFlow
  ☆85Updated 2 months ago
• HITS-MBM / conan
  Analysis of contacts in molecular dynamics trajectories
  ☆42Updated 5 years ago