Alternatives and similar repositories for MD-TASK

Users that are interested in MD-TASK are comparing it to the libraries listed below

• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• 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
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆67Updated 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 last month
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆84Updated 2 months ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆64Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆64Updated 10 months ago
• fmaschietto / mdigest
  ☆34Updated last year
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆40Updated last year
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• tiwarylab / alphafold2rave
  ☆69Updated last year
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated 9 months ago
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• maccallumlab / martini_openmm
  ☆58Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆69Updated 2 years ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated 3 months ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆61Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆40Updated last year
• qusers / qligfep
  ☆52Updated last month
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆29Updated this week
• CCPBioSim / qmmm-workshop
  A repository containing the build steps for the ccpbiosim workshop on QM/MM
  ☆68Updated this week
• MiaoLab20 / pyreweighting
  ☆31Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆84Updated 7 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆57Updated 7 months ago
• otayfuroglu / deepQM
  ☆28Updated 6 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year