Alternatives and similar repositories for Martini3-small-molecules

Users that are interested in Martini3-small-molecules are comparing it to the libraries listed below

• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆67Updated 4 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated last month
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆48Updated 4 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆71Updated 2 years ago
• Isra3l / ligpargen
  ☆69Updated 6 months ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆35Updated 3 years ago
• CCPBioSim / qmmm-workshop
  Workshop teaching QMMM using Amber
  ☆63Updated 2 years ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆115Updated this week
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆120Updated 2 years ago
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated 7 months ago
• samuelymei / freeenergy
  ☆41Updated this week
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last year
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆128Updated last year
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated this week
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆37Updated last year
• RowleyGroup / NNP-MM
  Scripts to interface TorchANI NNP with NAMD
  ☆31Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆110Updated last year
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆28Updated 2 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆98Updated 2 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆66Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆125Updated this week
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆37Updated 11 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆99Updated last year
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆39Updated 10 years ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆35Updated 2 years ago