Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped reference potentials".
☆13Sep 14, 2021Updated 4 years ago
Alternatives and similar repositories for tfep-revisited-2021
Users that are interested in tfep-revisited-2021 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 8 months ago
- ☆31Mar 11, 2026Updated 2 months ago
- ☆44Feb 15, 2022Updated 4 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- Software package for FEP☆23Mar 3, 2026Updated 2 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 3 months ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Apr 7, 2026Updated last month
- ☆13Dec 13, 2023Updated 2 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- Infrastructure to implement and train NNPs☆26May 19, 2026Updated last week
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Feb 8, 2026Updated 3 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated 2 months ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆17Feb 27, 2018Updated 8 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 5 years ago
- Collection of interaction and molecule parameters for the Martini3 force-field☆21Feb 7, 2023Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆22Jun 6, 2024Updated last year
- A Flow-based Variational Autoencoder for Molecule Generation☆10Feb 21, 2022Updated 4 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- ☆93Dec 6, 2021Updated 4 years ago
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 2 years ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆19Sep 12, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 3 months ago
- ☆38Dec 21, 2023Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Feb 11, 2021Updated 5 years ago
- JAX exponential map normalising flows on sphere☆17Oct 4, 2020Updated 5 years ago
- Implementation of methods to sample from Boltzmann distributions☆22Jan 24, 2023Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59May 4, 2026Updated 3 weeks ago
- Repository for Chemical Perception Sampling Tools☆23Aug 13, 2024Updated last year
- Benchmark set for relative free energy calculations.☆121May 22, 2024Updated 2 years ago
- ☆46Feb 17, 2026Updated 3 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Get access to our MD data files.☆33Nov 22, 2023Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated last year
- ☆10Feb 18, 2020Updated 6 years ago
- Neural relational inference for molecular dynamics simulations☆60May 30, 2023Updated 2 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆36May 18, 2026Updated last week