Alternatives and similar repositories for openmmexampleplugin

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

• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆100Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆75Updated last week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• craabreu / openmm_rigidbody_plugin
  Rigid Body Dynamics with OpenMM
  ☆12Updated 7 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆112Updated last month
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 3 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 11 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• selimsami / qforce
  ☆60Updated 3 weeks ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆33Updated 5 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆118Updated 3 weeks ago
• qcscine / sparrow
  ☆84Updated 11 months ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆44Updated 3 years ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆93Updated last month
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated this week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆63Updated 3 years ago
• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆33Updated 5 years ago
• openmm / NNPOps
  High-performance operations for neural network potentials
  ☆93Updated 5 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 3 weeks ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆151Updated 8 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆75Updated 2 weeks ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆16Updated 5 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 10 months ago
• samuelymei / freeenergy
  ☆41Updated 3 weeks ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆29Updated 5 years ago