Alternatives and similar repositories for accelerated_sampling_with_autoencoder

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

• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• sbrodehl / MD-AlanineDipeptide
  Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
  ☆17Updated last year
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆39Updated 2 years ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 years ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆23Updated 10 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated 2 weeks ago
• chemalot / openmm-ani
  ☆13Updated 6 years ago
• samuelymei / freeenergy
  ☆41Updated 3 weeks ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆25Updated 5 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆49Updated last week
• RowleyGroup / NNP-MM
  Scripts to interface TorchANI NNP with NAMD
  ☆32Updated 2 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆37Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated 2 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• wutobias / r2z
  A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…
  ☆15Updated 2 years ago
• RagnarB83 / chemshell-QMMM-protein-setup
  MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…
  ☆23Updated last year
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆45Updated last month
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated last year
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆63Updated 3 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago