Alternatives and similar repositories for smee:

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

• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated last month
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆21Updated 2 months ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆25Updated this week
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated this week
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆11Updated 2 weeks ago
• bayer-science-for-a-better-life / abfe-benchmark
  ☆9Updated 2 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆38Updated 7 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆22Updated 2 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆33Updated last month
• openmm / spice-models
  Models trained on the SPICE dataset
  ☆10Updated 2 years ago
• OpenFreeEnergy / konnektor
  Algorithms for various Network Layouts and Tooling for planning FE Calculations
  ☆15Updated last month
• openmm / openmm_workshops
  ☆32Updated 5 months ago
• RedesignScience / cvpack
  Useful Collective Variables for OpenMM
  ☆12Updated 9 months ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 6 months ago
• choderalab / alchemy
  Alchemical tools for OpenMM
  ☆9Updated 3 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆21Updated 6 months ago
• openforcefield / openff-benchmark
  Comparison benchmarks between public force fields and Open Force Field Initiative force fields
  ☆10Updated 2 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆17Updated 2 months ago
• MobleyLab / benchmarkff
  Compare optimized geometries and energies from various force fields with respect to a QM reference.
  ☆13Updated 3 years ago
• openforcefield / openff-qcsubmit
  Automated tools for submitting molecules to QCFractal
  ☆27Updated this week
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆20Updated last year
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆26Updated last month
• drazen-petrov / SMArt
  ☆26Updated this week
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated last month
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆22Updated last week