Alternatives and similar repositories for pyCHARMM-Workshop:

Users that are interested in pyCHARMM-Workshop are comparing it to the libraries listed below

• tiwarylab / alphafold2rave
  ☆69Updated 8 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆57Updated this week
• fmaschietto / mdigest
  ☆31Updated 5 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆48Updated last year
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆52Updated 2 months ago
• 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.
  ☆18Updated 7 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 8 months ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆16Updated this week
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆45Updated this week
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆20Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• otayfuroglu / deepQM
  ☆27Updated 9 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆36Updated 8 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated this week
• maccallumlab / martini_openmm
  ☆53Updated last year
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆20Updated last month
• karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-Computing
  Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
  ☆16Updated 3 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆82Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆58Updated last year
• huhlim / cg2all
  Convert coarse-grained protein structure to all-atom model
  ☆37Updated 9 months ago
• KULL-Centre / CALVADOS
  ☆51Updated this week
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆57Updated 2 weeks ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆46Updated 5 months ago
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year