Alternatives and similar repositories for ambermini

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

• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 3 months ago
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆30Updated last year
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 4 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆44Updated 3 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 6 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆76Updated last week
• leelasd / OPLS-AAM
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆14Updated 9 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated 2 weeks ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆115Updated 6 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆82Updated this week
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 4 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last month
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆96Updated 2 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last month
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆60Updated last year
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆34Updated last year
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆23Updated 9 months ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 4 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• dmzuckerman / Sampling-Uncertainty
  Best Practices article intended for LiveCoMS
  ☆42Updated 5 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆123Updated 2 years ago