Alternatives and similar repositories for cg_param_m3:

Users that are interested in cg_param_m3 are comparing it to the libraries listed below

• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆63Updated 2 months ago
• Isra3l / ligpargen
  ☆61Updated last month
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆56Updated 5 months ago
• jbarnoud / cgbuilder
  Build coarse-grained mapping for molecules from a web-GUI
  ☆12Updated 3 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 6 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 7 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 6 months ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆42Updated 4 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆63Updated last year
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆60Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• maccallumlab / martini_openmm
  ☆51Updated last year
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆38Updated 9 years ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆27Updated 2 years ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆44Updated 5 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆38Updated 4 months ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆18Updated this week
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 6 months ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆41Updated last month
• NREL / m2p
  ☆28Updated 5 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆63Updated last month
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆32Updated 6 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 2 months ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆43Updated 3 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆60Updated 2 months ago