Alternatives and similar repositories for loos:

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

• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆112Updated 5 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 weeks ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆110Updated 2 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆141Updated 3 months ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆108Updated this week
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆183Updated last year
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated 3 weeks ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆199Updated 3 weeks ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆138Updated 3 weeks ago
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆54Updated 11 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆209Updated 3 months ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆125Updated 10 months ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆95Updated last year
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆131Updated last month
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆85Updated this week
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆114Updated 2 years ago
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆173Updated 5 months ago
• maccallumlab / martini_openmm
  ☆53Updated last year
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆218Updated this week
• Amber-MD / cpptraj
  Biomolecular simulation trajectory/data analysis.
  ☆143Updated last week
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆57Updated 7 months ago
• maccallumlab / meld
  Modeling with limited data
  ☆56Updated 4 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆149Updated 3 months ago
• osmart / hole2
  Source code for HOLE program.
  ☆34Updated 7 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆97Updated 8 months ago