Tools to add restraints to FEP runs. Includes a workflow to determine reference structures and restraint widths from plain MD simulations.
☆12Mar 12, 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆25Aug 1, 2023Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆30Dec 14, 2022Updated 3 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- ☆50Jan 15, 2026Updated 2 months ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆33Jul 17, 2024Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆33Jun 3, 2025Updated 10 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated last year
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 2 years ago
- Fully automated high-throughput MD pipeline☆90Mar 11, 2026Updated last month
- ☆18Jan 19, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- phonetic similarity algorithms☆13Jun 19, 2018Updated 7 years ago
- Helper function for Markov State Models☆11Jun 25, 2024Updated last year
- VTK for rust, proof of concept.☆12May 14, 2016Updated 9 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆149Feb 12, 2025Updated last year
- ☆16Dec 24, 2016Updated 9 years ago
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 9 months ago
- The Vini in silico model of cancer☆12Mar 7, 2026Updated last month
- Providing high-quality translations for docx while maintaining document formattin☆11Dec 16, 2024Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated 11 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆32Dec 19, 2018Updated 7 years ago
- ☆16Dec 31, 2024Updated last year
- PKSmart: Predicting PK properties using Chemical Structures☆18Sep 26, 2025Updated 6 months ago
- ☆17Sep 30, 2025Updated 6 months ago
- (Python3, PyQt5) GUI software to tile large images. Designed to image 96-well plates used in wet labs.☆12Jun 28, 2018Updated 7 years ago
- Normal Mode Analysis for Macromolecules☆18Apr 1, 2017Updated 9 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- The pptx templater modifies powerpoint template with provided data before docxtemplater generates the final version of the document.☆13Aug 31, 2021Updated 4 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆47Aug 19, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Feb 20, 2023Updated 3 years ago
- ☆22Apr 7, 2023Updated 3 years ago
- Implementation of corrections for diffusion coefficients in membrane simulations.☆10Aug 2, 2022Updated 3 years ago
- A complete waste of time☆15Dec 11, 2022Updated 3 years ago
- ☆15Dec 26, 2024Updated last year
- Molecular mechanics systems and simulation data☆20Jun 3, 2024Updated last year
- SIMD vectorization backend☆17May 30, 2020Updated 5 years ago