Alternatives and similar repositories for tfep-revisited-2021:

Users that are interested in tfep-revisited-2021 are comparing it to the libraries listed below

• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated last year
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆17Updated last year
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 5 months ago
• andrrizzi / tfep
  A library to perform targeted free energy perturbation with normalizing flows.
  ☆10Updated last week
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆39Updated last month
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 2 years ago
• DingGroup / BayesMBAR
  Bayesian Multistate Bennett Acceptance Ratio Method
  ☆13Updated 4 months ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆16Updated 2 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated 9 months ago
• craabreu / ufedmm
  Unified Free Energy Dynamics (UFED) simulations with OpenMM
  ☆27Updated last year
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 5 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• drazen-petrov / SMArt
  ☆27Updated this week
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆22Updated 5 years ago
• torchmd / torchmd-net-legacy
  TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
  ☆11Updated 3 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 9 months ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated 11 months ago
• JingHuangLab / openmm_deepmd_plugin
  ☆21Updated 8 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated last year
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆27Updated last week
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last week
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆12Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆32Updated 5 years ago
• chemalot / openmm-ani
  ☆13Updated 6 years ago
• wehs7661 / ensemble_md
  A python package for performing GROMACS simulation ensembles
  ☆13Updated this week
• fjclark / red
  Robust Equilibration Detection
  ☆21Updated last week