Alternatives and similar repositories for Gromacs

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

• mokarrom / mpi-vina
  An MPI based parallel implementation of Autodock Vina
  ☆16Updated 5 years ago
• liyigerry / gmx
  molecular dynamics simulation and analysis. 分子动力学模拟和分析。
  ☆41Updated 5 years ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆34Updated 2 years ago
• pritampanda15 / Molecular-Dynamics
  Self explained tutorial for molecular dynamics simulation using gromacs
  ☆29Updated 10 months ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• HITS-MBM / conan
  Analysis of contacts in molecular dynamics trajectories
  ☆43Updated 5 years ago
• iwatobipen / chemo_info
  ☆31Updated 5 months ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• haddocking / fcc
  Fraction of Common Contacts Clustering Algorithm for Protein Structures
  ☆27Updated 4 years ago
• DeepRank / iScore
  iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…
  ☆31Updated 3 years ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• dwhswenson / contact_map
  Contact map analysis for biomolecules; based on MDTraj
  ☆46Updated 8 months ago
• haddocking / binding-affinity-benchmark
  Protein-protein binding affinity benchmark
  ☆15Updated 7 months ago
• Zuttergutao / GMXAnalysis
  For the purpose of post progressing of MD carried by gromacs
  ☆22Updated 2 months ago
• sarisabban / RosettaDesign
  RosettaDesign using PyRosetta
  ☆32Updated 6 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• AspirinCode / protein-science
  A collection of useful tutorials for Protein Science
  ☆18Updated 10 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆27Updated 3 years ago
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆59Updated last year
• elaspic / elaspic2
  Predicting the effect of mutations on protein stability and protein binding affinity using pretrained neural networks and a ranking objec…
  ☆23Updated 4 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆72Updated 5 months ago
• MDplot / MDplot
  MDplot: Visualise Molecular Dynamics
  ☆30Updated 3 years ago
• 0ut0fcontrol / isoRMSD
  calculating RMSD between 2 conformers with different atom names
  ☆14Updated 4 years ago
• ccsb-scripps / ADCP
  AutoDock CrankPep for peptide and disordered protein docking
  ☆51Updated 4 years ago
• KeatingLab / PixelDB
  ☆13Updated 7 years ago
• XiaohuaZhangLLNL / VinaLC
  A parallel molecular docking program based on AutoDock Vina
  ☆19Updated last month
• JoaoRodrigues / interfacea
  An open-source library for the analysis of protein interactions.
  ☆29Updated 3 years ago
• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆14Updated 4 years ago
• vmullig / ndm1_design_scripts
  Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1
  ☆19Updated 4 years ago