Alternatives and similar repositories for multi-eGO

Users that are interested in multi-eGO are comparing it to the libraries listed below

• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆43Updated 2 months ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆25Updated 3 years ago
• Abdelazim-Abdelgawwad / easyPARM
  easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…
  ☆32Updated 2 weeks ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆34Updated 3 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆26Updated last year
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆15Updated last month
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆22Updated last week
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆62Updated last week
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆50Updated this week
• westpa / westpa2_tutorials
  Advanced tutorials for WESTPA 2.0
  ☆15Updated 3 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆45Updated 6 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• openmm / openmm_workshops
  ☆43Updated last year
• ADicksonLab / flexibletopology
  ML-based molecular representation models using PyTorch
  ☆16Updated 5 months ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated this week
• RedesignScience / cvpack
  Useful Collective Variables for OpenMM
  ☆17Updated last year
• tiwarylab / State-Predictive-Information-Bottleneck
  ☆29Updated 2 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 3 months ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆25Updated last month
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated this week
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆32Updated 8 months ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆35Updated last month
• michellab / BioSimSpaceTutorials
  ☆25Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆40Updated 2 years ago
• luigibonati / masterclass-plumed
  ☆13Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆35Updated 4 months ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago