Tools to add restraints to FEP runs. Includes a workflow to determine reference structures and restraint widths from plain MD simulations.
☆11Jan 24, 2026Updated last month
Alternatives and similar repositories for fep-restraints
Users that are interested in fep-restraints are comparing it to the libraries listed below
Sorting:
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- ☆25Aug 1, 2023Updated 2 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- ☆44Jan 15, 2026Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Jun 3, 2025Updated 9 months ago
- ☆32Dec 19, 2018Updated 7 years ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆33Jul 17, 2024Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 2 weeks ago
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Feb 12, 2025Updated last year
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Feb 16, 2026Updated 2 weeks ago
- Script to check required packages for Schrödinger suite on Linux machine☆13Jan 7, 2026Updated last month
- The files used for the introductory python for chemistry worshop☆10Sep 23, 2023Updated 2 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- A potential solution to the early-stage small molecule hit identification☆14Jan 27, 2026Updated last month
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- ☆15Feb 28, 2023Updated 3 years ago
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 7 months ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆14Oct 21, 2025Updated 4 months ago
- Helper function for Markov State Models☆11Jun 25, 2024Updated last year
- ☆10Jun 20, 2024Updated last year
- ☆13Jul 15, 2024Updated last year
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Jan 23, 2025Updated last year
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Dec 1, 2025Updated 3 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated 2 weeks ago
- Implementation of corrections for diffusion coefficients in membrane simulations.☆10Aug 2, 2022Updated 3 years ago
- phonetic similarity algorithms☆13Jun 19, 2018Updated 7 years ago
- Providing high-quality translations for docx while maintaining document formattin☆11Dec 16, 2024Updated last year
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆14May 1, 2023Updated 2 years ago
- Dump a quantum circuit in Yao to a tensor network graphical model☆11Dec 11, 2020Updated 5 years ago
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year